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Showing NP-Card for GE2270 C1 (NP0022370)

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Record Information
Version1.0
Created at2021-01-06 07:33:53 UTC
Updated at2021-07-15 17:38:51 UTC
NP-MRD IDNP0022370
Secondary Accession NumbersNone
Natural Product Identification
Common NameGE2270 C1
Provided ByNPAtlasNPAtlas Logo
Description GE2270 C1 is found in Planobispora rosea. It was first documented in 1995 (PMID: 7647369). Based on a literature review very few articles have been published on 1-[2-(2-{16,23,30,33-tetrahydroxy-35-[hydroxy(phenyl)methyl]-21-methyl-18-[(methyl-C-hydroxycarbonimidoyl)methyl]-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]Tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboximidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022370 (GE2270 C1)


  Mrv1652307042108073D          

135145  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022370 (GE2270 C1)

     RDKit          3D

135145  0  0  0  0  0  0  0  0999 V2000
   -2.4790    5.9561    4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5521    3.8160    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    3.8145    2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.7092    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    1.7915    1.6230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4528    0.6318    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1140   -0.4414   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    1.2664   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    1.9715   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2163    1.3202   -1.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    2.1831   -2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.5454   -2.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    3.8897   -2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1139    3.2113   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3319    0.4409   -2.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5709   -0.2721   -2.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7877   -1.9217    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4476   -0.0790    0.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0964    1.2292    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    1.3997    0.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3658    2.1501    1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5575    0.8556   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    2.0065   -2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    4.0564   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2597    1.6547   -1.9677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    1.2295   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -0.2606   -1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.1168   -2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.6528   -2.2956 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -2.1494   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.8652   -1.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.0265   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -3.9022    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -4.6784    1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
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 84135  1  0
M  END
Download

3D SDF for NP0022370 (GE2270 C1)


  Mrv1652307042108073D          

135145  0  0  0  0            999 V2000
   -2.4790    5.9561    4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5521    3.8160    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    3.8145    2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4528    0.6318    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0336    1.9715   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2163    1.3202   -1.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C54H51N15O9S6/c1-23(2)38-52-63-31(19-82-52)44(74)57-16-37(71)66-41(42(72)25-9-6-5-7-10-25)53-65-34(22-83-53)50-61-30(18-80-50)40-26(48-62-32(20-79-48)45(75)59-28(15-36(70)56-4)51-68-39(24(3)84-51)46(76)67-38)12-13-27(58-40)49-64-33(21-81-49)47-60-29(17-78-47)54(77)69-14-8-11-35(69)43(55)73/h5-7,9-10,12-13,18-23,28-29,35,38,41-42,72H,8,11,14-17H2,1-4H3,(H2,55,73)(H,56,70)(H,57,74)(H,59,75)(H,66,71)(H,67,76)/t28-,29-,35-,38+,41+,42+/m0/s1

> <INCHI_KEY>
OXJLNUWTKYJDKK-UHFFFAOYSA-N

> <FORMULA>
C54H51N15O9S6

> <MOLECULAR_WEIGHT>
1246.46

> <EXACT_MASS>
1245.231845326

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
126.38047993974227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.260274534666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.42426213365908

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.941968277716338

> <JCHEM_PKA_STRONGEST_BASIC>
0.3033056623530319

> <JCHEM_POLAR_SURFACE_AREA>
340.9499999999998

> <JCHEM_REFRACTIVITY>
339.13809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022370 (GE2270 C1)

     RDKit          3D

135145  0  0  0  0  0  0  0  0999 V2000
   -2.4790    5.9561    4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    4.8964    3.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    3.8160    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    3.8145    2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.7092    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    1.7915    1.6230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4528    0.6318    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.4726   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -0.4414   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    1.2664   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    1.9715   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    2.6570   -3.1946 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    2.0049   -2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    1.3202   -1.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    2.1831   -2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.5454   -2.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    3.8897   -2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    2.9013   -1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    3.2113   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    2.3175   -2.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3240    2.7003   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441    1.7067   -2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    0.4409   -2.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5709   -0.2721   -2.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9222   -1.0865   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345   -1.9731   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4053   -1.0289    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -1.9217    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837   -1.3441    2.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -0.6351    2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -0.0790    0.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0964    1.2292    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    1.3997    0.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3658    2.1501    1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5575    0.8556   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    2.0065   -2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    4.0564   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    4.6812   -2.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    1.6547   -1.9677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    1.2295   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -0.2606   -1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.1168   -2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.6528   -2.2956 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -2.1494   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.8652   -1.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.0265   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -3.9022    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -4.6784    1.0612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -3.8884    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -3.0758   -0.6411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -3.9556   -0.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9275   -4.7563   -1.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3046   -4.7929   -1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -6.1232   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -7.1319   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -8.4112   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -8.7452   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -7.7510   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -6.4820   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -4.6486    0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -4.4384    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4074   -5.4159    1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -3.1057    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -2.2020    1.7658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -1.6064    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -1.6018    3.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506   -1.0054    2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7537   -1.1711    3.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0112   -0.2328    3.0119 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1885    0.3111    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207   -0.2597    1.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5616    1.1834    0.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7776    2.5855    0.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9188    2.4977    1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3463    3.4260   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713    1.0216   -0.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    1.9606   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    2.2428   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835    2.6814   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    2.0253    0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    2.6056    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    4.2128    0.2292 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    4.0290   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    5.0809   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022370 (GE2270 C1)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.479   5.956   4.119  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.807   4.896   3.413  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.552   3.816   2.855  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.797   3.814   2.997  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.845   2.709   2.114  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.896   1.792   1.623  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.453   0.632   0.891  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.378   0.473  -0.510  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.114  -0.441  -1.059  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.517   1.266  -1.445  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.034   1.972  -2.516  0.00  0.00           C+0
HETATM   12  S   UNK     0      -0.620   2.657  -3.195  0.00  0.00           S+0
HETATM   13  C   UNK     0       0.536   2.005  -2.077  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.216   1.320  -1.276  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.003   2.183  -2.032  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.389   3.545  -2.046  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.725   3.890  -2.017  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.674   2.901  -1.978  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.114   3.211  -1.996  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.087   2.317  -2.009  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.324   2.700  -2.034  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.444   1.707  -2.080  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.332   0.441  -2.089  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.571  -0.272  -2.142  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.922  -1.087  -0.984  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.835  -1.973  -1.208  0.00  0.00           O+0
HETATM   27  N   UNK     0      10.405  -1.029   0.320  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.788  -1.922   1.378  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.284  -1.344   2.662  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.016  -0.635   2.187  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.448  -0.079   0.815  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.096   1.229   1.144  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.498   1.400   0.960  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.366   2.150   1.580  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.557   0.856  -2.389  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.787   2.006  -2.120  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.558   4.056  -2.045  0.00  0.00           C+0
HETATM   38  S   UNK     0       6.968   4.681  -2.018  0.00  0.00           S+0
HETATM   39  N   UNK     0       4.260   1.655  -1.968  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.949   1.230  -1.993  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.779  -0.261  -1.989  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.619  -1.117  -2.730  0.00  0.00           C+0
HETATM   43  S   UNK     0       3.049  -2.653  -2.296  0.00  0.00           S+0
HETATM   44  C   UNK     0       1.777  -2.149  -1.199  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.884  -0.865  -1.252  0.00  0.00           N+0
HETATM   46  C   UNK     0       0.850  -3.026  -0.411  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.309  -3.902   0.580  0.00  0.00           C+0
HETATM   48  S   UNK     0      -0.127  -4.678   1.061  0.00  0.00           S+0
HETATM   49  C   UNK     0      -1.214  -3.888   0.018  0.00  0.00           C+0
HETATM   50  N   UNK     0      -0.445  -3.076  -0.641  0.00  0.00           N+0
HETATM   51  C   UNK     0      -2.676  -3.956  -0.283  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.928  -4.756  -1.549  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.305  -4.793  -1.758  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.351  -6.123  -1.493  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.983  -7.132  -0.796  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.480  -8.411  -0.726  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.291  -8.745  -1.367  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.648  -7.751  -2.066  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.166  -6.482  -2.125  0.00  0.00           C+0
HETATM   60  N   UNK     0      -3.339  -4.649   0.791  0.00  0.00           N+0
HETATM   61  C   UNK     0      -4.711  -4.438   1.024  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.407  -5.416   1.438  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.301  -3.106   0.786  0.00  0.00           C+0
HETATM   64  N   UNK     0      -4.704  -2.202   1.766  0.00  0.00           N+0
HETATM   65  C   UNK     0      -5.400  -1.606   2.840  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.787  -1.602   3.969  0.00  0.00           O+0
HETATM   67  C   UNK     0      -6.751  -1.005   2.748  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.754  -1.171   3.686  0.00  0.00           C+0
HETATM   69  S   UNK     0      -9.011  -0.233   3.012  0.00  0.00           S+0
HETATM   70  C   UNK     0      -8.188   0.311   1.586  0.00  0.00           C+0
HETATM   71  N   UNK     0      -7.021  -0.260   1.726  0.00  0.00           N+0
HETATM   72  C   UNK     0      -8.562   1.183   0.443  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.778   2.586   0.923  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.919   2.498   1.953  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.346   3.426  -0.208  0.00  0.00           C+0
HETATM   76  N   UNK     0      -7.671   1.022  -0.649  0.00  0.00           N+0
HETATM   77  C   UNK     0      -6.808   1.961  -1.249  0.00  0.00           C+0
HETATM   78  O   UNK     0      -6.990   2.243  -2.498  0.00  0.00           O+0
HETATM   79  C   UNK     0      -5.684   2.681  -0.591  0.00  0.00           C+0
HETATM   80  N   UNK     0      -4.866   2.025   0.177  0.00  0.00           N+0
HETATM   81  C   UNK     0      -3.851   2.606   0.758  0.00  0.00           C+0
HETATM   82  S   UNK     0      -3.997   4.213   0.229  0.00  0.00           S+0
HETATM   83  C   UNK     0      -5.414   4.029  -0.753  0.00  0.00           C+0
HETATM   84  C   UNK     0      -6.104   5.081  -1.550  0.00  0.00           C+0
HETATM   85  H   UNK     0      -1.804   6.400   4.905  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.474   5.707   4.502  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.637   6.808   3.401  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.772   4.939   3.320  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.141   2.213   2.786  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.349   3.191   1.229  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.509   1.454   2.459  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.157  -0.224   1.472  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.083   2.068  -2.866  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.675   4.353  -2.098  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.054   4.932  -2.023  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.527  -0.929  -3.053  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.303  -2.925   1.274  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.893  -2.058   1.444  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.017  -0.617   3.097  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.039  -2.078   3.435  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.197  -1.369   2.087  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.786   0.164   2.889  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.580   0.015   0.159  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.183   0.631   1.177  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.917   2.283   0.606  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.784   0.887  -3.485  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.430   0.715  -1.755  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.537   4.569  -2.064  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.435  -0.852  -3.411  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.349  -4.056   0.943  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.062  -2.962  -0.468  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.436  -4.230  -2.375  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.625  -5.720  -1.812  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.916  -6.949  -0.271  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.982  -9.194  -0.177  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.938  -9.762  -1.282  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.285  -8.021  -2.566  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.617  -5.742  -2.689  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.766  -5.297   1.374  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.151  -2.701  -0.214  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.394  -3.205   0.944  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.679  -2.023   1.622  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.738  -1.757   4.628  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.609   0.842   0.120  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.941   3.064   1.419  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.617   1.660   1.654  0.00  0.00           H+0
HETATM  127  H   UNK     0     -10.557   3.402   1.907  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.560   2.252   2.951  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.607   3.801  -0.905  0.00  0.00           H+0
HETATM  130  H   UNK     0      -9.832   4.300   0.268  0.00  0.00           H+0
HETATM  131  H   UNK     0     -10.174   2.858  -0.692  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.682   0.042  -1.089  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.344   5.867  -1.803  0.00  0.00           H+0
HETATM  134  H   UNK     0      -6.970   5.522  -1.042  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.383   4.635  -2.545  0.00  0.00           H+0
CONECT    1    2   85   86   87                                             
CONECT    2    1    3   88                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   89   90                                             
CONECT    6    5    7   81   91                                             
CONECT    7    6    8   92                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   93                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   40                                                  
CONECT   16   15   17   94                                                  
CONECT   17   16   18   95                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   35   96                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   97   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29   31  101  102                                             
CONECT   31   30   32   27  103                                             
CONECT   32   31   33   34                                                  
CONECT   33   32  104  105                                                  
CONECT   34   32                                                            
CONECT   35   24   36  106  107                                             
CONECT   36   35   22                                                       
CONECT   37   21   38  108                                                  
CONECT   38   37   19                                                       
CONECT   39   18   40                                                       
CONECT   40   39   41   15                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43  109                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   41                                                       
CONECT   46   44   47   50                                                  
CONECT   47   46   48  110                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   46                                                       
CONECT   51   49   52   60  111                                             
CONECT   52   51   53   54  112                                             
CONECT   53   52  113                                                       
CONECT   54   52   55   59                                                  
CONECT   55   54   56  114                                                  
CONECT   56   55   57  115                                                  
CONECT   57   56   58  116                                                  
CONECT   58   57   59  117                                                  
CONECT   59   58   54  118                                                  
CONECT   60   51   61  119                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  120  121                                             
CONECT   64   63   65  122                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   71                                                  
CONECT   68   67   69  123                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70   67                                                       
CONECT   72   70   73   76  124                                             
CONECT   73   72   74   75  125                                             
CONECT   74   73  126  127  128                                             
CONECT   75   73  129  130  131                                             
CONECT   76   72   77  132                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   83                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82    6                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   79                                                  
CONECT   84   83  133  134  135                                             
CONECT   85    1                                                            
CONECT   86    1                                                            
CONECT   87    1                                                            
CONECT   88    2                                                            
CONECT   89    5                                                            
CONECT   90    5                                                            
CONECT   91    6                                                            
CONECT   92    7                                                            
CONECT   93   11                                                            
CONECT   94   16                                                            
CONECT   95   17                                                            
CONECT   96   24                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   37                                                            
CONECT  109   42                                                            
CONECT  110   47                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   55                                                            
CONECT  115   56                                                            
CONECT  116   57                                                            
CONECT  117   58                                                            
CONECT  118   59                                                            
CONECT  119   60                                                            
CONECT  120   63                                                            
CONECT  121   63                                                            
CONECT  122   64                                                            
CONECT  123   68                                                            
CONECT  124   72                                                            
CONECT  125   73                                                            
CONECT  126   74                                                            
CONECT  127   74                                                            
CONECT  128   74                                                            
CONECT  129   75                                                            
CONECT  130   75                                                            
CONECT  131   75                                                            
CONECT  132   76                                                            
CONECT  133   84                                                            
CONECT  134   84                                                            
CONECT  135   84                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  290    0
END
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3D PDB for NP0022370 (GE2270 C1)

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SMILES for NP0022370 (GE2270 C1)
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0022370 (GE2270 C1)
InChI=1S/C54H51N15O9S6/c1-23(2)38-52-63-31(19-82-52)44(74)57-16-37(71)66-41(42(72)25-9-6-5-7-10-25)53-65-34(22-83-53)50-61-30(18-80-50)40-26(48-62-32(20-79-48)45(75)59-28(15-36(70)56-4)51-68-39(24(3)84-51)46(76)67-38)12-13-27(58-40)49-64-33(21-81-49)47-60-29(17-78-47)54(77)69-14-8-11-35(69)43(55)73/h5-7,9-10,12-13,18-23,28-29,35,38,41-42,72H,8,11,14-17H2,1-4H3,(H2,55,73)(H,56,70)(H,57,74)(H,59,75)(H,66,71)(H,67,76)/t28-,29-,35-,38+,41+,42+/m0/s1
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Synonyms
ValueSource
1-[2-(2-{16,23,30,33-tetrahydroxy-35-[hydroxy(phenyl)methyl]-21-methyl-18-[(methyl-C-hydroxycarbonimidoyl)methyl]-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1,.1,.1,.1,.0,]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboximidateGenerator
1-[2-(2-{16,23,30,33-tetrahydroxy-35-[hydroxy(phenyl)methyl]-21-methyl-18-[(methyl-C-hydroxycarbonimidoyl)methyl]-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboximidateGenerator
Chemical FormulaC54H51N15O9S6
Average Mass1246.4600 Da
Monoisotopic Mass1245.23185 Da
IUPAC Name(2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
Traditional Name(2S)-1-[(4S)-2-{2-[(18S,25R,35R)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
CAS Registry NumberNot Available
SMILES
CNC(=O)CC1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C2=NC(CO2)C(=O)N2CCCC2C(N)=O)C2=CSC(=N2)C2=CSC(=N2)C(NC(=O)CNC(=O)C2=CSC(=N2)C(NC(=O)C2=C(C)SC1=N2)C(C)C)C(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C54H51N15O9S6/c1-23(2)38-52-63-31(19-82-52)44(74)57-16-37(71)66-41(42(72)25-9-6-5-7-10-25)53-65-34(22-83-53)50-61-30(18-80-50)40-26(48-62-32(20-79-48)45(75)59-28(15-36(70)56-4)51-68-39(24(3)84-51)46(76)67-38)12-13-27(58-40)49-64-33(21-81-49)47-60-29(17-78-47)54(77)69-14-8-11-35(69)43(55)73/h5-7,9-10,12-13,18-23,28-29,35,38,41-42,72H,8,11,14-17H2,1-4H3,(H2,55,73)(H,56,70)(H,57,74)(H,59,75)(H,66,71)(H,67,76)
InChI KeyOXJLNUWTKYJDKK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Planobispora roseaNPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
    • 

  • N-acylpyrrolidine
    • 

  • 2,4-disubstituted 1,3-thiazole
    • 

  • Monocyclic benzene moiety
    • 

  • Pyridine
    • 

  • Benzenoid
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Oxazoline
    • 

  • Cyclic carboximidic acid
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Thiazole
    • 

  • Carboxamide group
    • 

  • Secondary alcohol
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Aromatic alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.98ALOGPS
logP4.26ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.94ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area340.95 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity339.14 m³·mol⁻¹ChemAxon
Polarizability126.38 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA007647  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17299297  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16142796  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Colombo L, Stella S, Selva E: Contribution of mass spectrometry to the structural confirmation of components of the antibiotic GE2270 complex. Rapid Commun Mass Spectrom. 1995;9(8):717-22. doi: 10.1002/rcm.1290090817. [PubMed:7647369  ]