Np mrd loader

Showing NP-Card for Apratoxin A (NP0003693)

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Record Information
Version1.0
Created at2020-12-09 00:52:28 UTC
Updated at2021-07-15 16:47:07 UTC
NP-MRD IDNP0003693
Secondary Accession NumbersNone
Natural Product Identification
Common NameApratoxin A
Provided ByNPAtlasNPAtlas Logo
Description Apratoxin A is found in Lyngbya majuscula and Lyngbya bouillonii. It was first documented in 2001 (PMID: 11389621).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003693 (Apratoxin A)


  Mrv1652307012117473D          

128131  0  0  0  0            999 V2000
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   -2.1686   -4.6897   -1.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0003693 (Apratoxin A)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    1.6664   -6.6468    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -5.4206    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -5.4112    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4068   -6.6503   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -4.1028   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9320   -4.2415   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -4.6897   -1.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -3.9469    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -4.7734    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -4.2208    2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3323    4.8342    0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8715   -0.1427   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6068   -1.9531   -2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9728   -1.6623   -2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -3.6285   -1.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1969    5.3642    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003693 (Apratoxin A)


  Mrv1652307012117473D          

128131  0  0  0  0            999 V2000
    1.6664   -6.6468    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -5.4206    0.6582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0400   -5.4112    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4068   -6.6503   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -4.1028   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9320   -4.2415   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -4.6897   -1.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -3.9469    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -4.7734    0.8382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8062   -4.2208    2.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3608   -2.7636    2.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5656   -2.6486    0.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1162   -1.4733   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.3038   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.4696   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.3182    0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2868    0.2835   -0.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9203   -1.0682   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799    1.1880    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    0.8793   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377    1.8015    0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3076    2.0864   -0.7291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7945    2.9050   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.8936    0.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3332    4.3632   -0.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3818    4.7289   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    5.0900    1.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4564    6.4986    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    5.2128    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    4.8342    0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    4.4995    0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5002    4.7234   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    4.0091   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    4.6441   -3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.6575   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.3764   -2.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    1.6325   -0.9069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.2467   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9222    1.6682    0.8016 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2977    1.2325    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    1.9792    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    1.5932    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    0.4341    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1541    0.0110    2.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568    0.6551    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -0.3331    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    0.0589    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -0.1427   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -0.2929   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.2930   -1.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -1.9531   -2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -2.0412   -0.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6105   -1.4160    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -2.4759   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -1.6623   -2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -3.6285   -1.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -4.3795   -2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    5.3642    1.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6191    5.8847    2.3682 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -6.4182    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -6.8173    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -7.5166    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -5.4438   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -4.5378    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -5.5252    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -7.4692    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -7.0636   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -6.5688   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -3.3710    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -5.8277    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -4.3797    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -4.2673    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -4.7847    2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -2.1417    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -2.6552    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -2.7548    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -0.0209    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765   -0.9859   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619   -1.7098   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400   -1.5748    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0966    0.7415    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615    1.2054    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    2.1727    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134    1.9846   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218    0.5842   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.5389   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    2.1010    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971    2.4609   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    1.1732   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    3.5187   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    3.4993   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    2.1894   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    2.5491   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    2.7232    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    4.7334   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    5.6570   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    4.5695    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    6.7873    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    7.2646    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    6.5814    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    3.4542    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    5.4407   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.1340   -3.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    4.5570   -3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    5.6982   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    1.1476   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727    1.9109   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    1.3654    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    2.7944    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    2.8938    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5097    2.2221    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275    0.9060    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164   -0.0307    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5301    1.5563    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -1.2496    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7297   -1.8959   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6959   -2.9697   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.6840    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.9203    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.2146    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -5.4082   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -4.3647   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7334    4.7683    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    6.2352    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58128  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]3([H])N=C(SC3([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23-/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38+/m0/s1

> <INCHI_KEY>
KXUJXPZXILTXDA-LFQSPYHASA-N

> <FORMULA>
C45H69N5O8S

> <MOLECULAR_WEIGHT>
840.13

> <EXACT_MASS>
839.486685376

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.05926961137072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.487539945333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.810967823140818

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904885272135338

> <JCHEM_PKA_STRONGEST_BASIC>
3.9621790013728884

> <JCHEM_POLAR_SURFACE_AREA>
158.15000000000003

> <JCHEM_REFRACTIVITY>
230.6715

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003693 (Apratoxin A)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    1.6664   -6.6468    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -5.4206    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -5.4112    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4068   -6.6503   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -4.1028   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9320   -4.2415   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -4.6897   -1.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -3.9469    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -4.7734    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -4.2208    2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -2.7636    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -2.6486    0.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1162   -1.4733   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -1.3038   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.4696   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.3182    0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2868    0.2835   -0.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9203   -1.0682   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799    1.1880    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    0.8793   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377    1.8015    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003693 (Apratoxin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.666  -6.647   1.538  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.447  -5.421   0.658  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.040  -5.411   0.270  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.407  -6.650  -0.460  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.478  -4.103  -0.333  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.932  -4.242  -0.660  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.169  -4.690  -1.815  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.035  -3.947   0.133  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.047  -4.773   0.838  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.806  -4.221   2.248  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.361  -2.764   2.023  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.566  -2.649   0.538  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.116  -1.473  -0.126  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.900  -1.304  -0.401  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.976  -0.470  -0.501  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.838   0.318   0.232  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.287   0.284  -0.206  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.920  -1.068  -0.138  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.080   1.188   0.748  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.494   0.879  -1.587  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.438   1.802   0.203  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.308   2.086  -0.729  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.795   2.905  -1.927  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.250   2.894   0.015  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.333   4.363  -0.238  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.382   4.729  -1.221  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.884   5.090   1.017  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.456   6.499   1.074  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.413   5.213   1.077  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.332   4.834   0.174  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.648   4.500   0.467  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.500   4.723  -0.730  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.290   4.009  -1.844  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.626   4.644  -3.146  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.750   2.658  -1.834  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.853   2.376  -2.721  0.00  0.00           O+0
HETATM   37  N   UNK     0       2.152   1.633  -0.907  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.472   1.247  -0.574  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.922   1.668   0.802  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.298   1.232   1.140  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.405   1.979   0.776  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.687   1.593   1.108  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.899   0.434   1.821  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.154   0.011   2.172  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.357   0.655   1.877  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.815  -0.333   2.199  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.546   0.059   1.865  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.872  -0.143  -0.846  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.174  -0.293  -0.748  0.00  0.00           O+0
HETATM   50  N   UNK     0       3.197  -1.293  -1.179  0.00  0.00           N+0
HETATM   51  C   UNK     0       3.607  -1.953  -2.453  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.135  -2.041  -0.500  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.611  -1.416   0.735  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.107  -2.476  -1.480  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.973  -1.662  -2.474  0.00  0.00           O+0
HETATM   56  N   UNK     0       0.287  -3.628  -1.458  0.00  0.00           N+0
HETATM   57  C   UNK     0       0.171  -4.380  -2.715  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.197   5.364   1.569  0.00  0.00           C+0
HETATM   59  S   UNK     0       0.619   5.885   2.368  0.00  0.00           S+0
HETATM   60  H   UNK     0       2.501  -6.418   2.233  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.761  -6.817   2.123  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.969  -7.517   0.926  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.118  -5.444  -0.191  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.654  -4.538   1.274  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.526  -5.525   1.305  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.544  -7.469   0.326  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.413  -7.064  -1.093  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.377  -6.569  -0.924  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.396  -3.371   0.530  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.964  -5.828   0.738  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.043  -4.380   0.496  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.757  -4.267   2.777  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.003  -4.785   2.756  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.018  -2.142   2.627  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.285  -2.655   2.220  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.681  -2.755   0.305  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.830  -0.021   1.297  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.976  -0.986  -0.389  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.462  -1.710  -0.945  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.740  -1.575   0.819  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.097   0.742   0.953  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.561   1.205   1.705  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.288   2.173   0.299  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.513   1.985  -1.594  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.522   0.584  -1.946  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.769   0.539  -2.328  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.160   2.101   1.257  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.297   2.461  -0.038  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.841   1.173  -1.154  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.678   3.519  -1.677  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.972   3.499  -2.369  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.100   2.189  -2.716  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.227   2.549  -0.272  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.362   2.723   1.115  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.341   4.733  -0.485  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.622   5.657  -1.529  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.216   4.569   1.940  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.734   6.787   2.115  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.720   7.265   0.734  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.355   6.581   0.444  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.664   3.454   0.836  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.300   5.441  -0.769  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.096   4.134  -3.993  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.725   4.557  -3.310  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.358   5.698  -3.203  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.316   1.148  -0.455  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.173   1.911  -1.239  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.275   1.365   1.625  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.960   2.794   0.877  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.197   2.894   0.209  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.510   2.222   0.793  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.428   0.906   0.787  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.216  -0.031   2.062  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.530   1.556   2.495  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.963  -1.250   2.761  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.687  -0.546   2.163  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.377  -3.015  -2.467  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.730  -1.896  -2.563  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.127  -1.493  -3.326  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.696  -2.970  -0.131  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.318  -0.684   1.147  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.642  -0.920   0.512  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.434  -2.215   1.503  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.145  -5.408  -2.599  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.052  -4.365  -3.347  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.608  -3.797  -3.306  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.733   4.768   2.336  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.748   6.235   1.204  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4    5   65                                             
CONECT    4    3   66   67   68                                             
CONECT    5    3    6   56   69                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   70   71                                             
CONECT   10    9   11   72   73                                             
CONECT   11   10   12   74   75                                             
CONECT   12   11   13    8   76                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21   77                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17   78   79   80                                             
CONECT   19   17   81   82   83                                             
CONECT   20   17   84   85   86                                             
CONECT   21   16   22   87   88                                             
CONECT   22   21   23   24   89                                             
CONECT   23   22   90   91   92                                             
CONECT   24   22   25   93   94                                             
CONECT   25   24   26   27   95                                             
CONECT   26   25   96                                                       
CONECT   27   25   28   29   97                                             
CONECT   28   27   98   99  100                                             
CONECT   29   27   30   59                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   58  101                                             
CONECT   32   31   33  102                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33  103  104  105                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  106                                                  
CONECT   38   37   39   48  107                                             
CONECT   39   38   40  108  109                                             
CONECT   40   39   41   47                                                  
CONECT   41   40   42  110                                                  
CONECT   42   41   43  111                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44  112  113  114                                             
CONECT   46   43   47  115                                                  
CONECT   47   46   40  116                                                  
CONECT   48   38   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50  117  118  119                                             
CONECT   52   50   53   54  120                                             
CONECT   53   52  121  122  123                                             
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57    5                                                  
CONECT   57   56  124  125  126                                             
CONECT   58   31   59  127  128                                             
CONECT   59   58   29                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  262    0
END
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3D PDB for NP0003693 (Apratoxin A)

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SMILES for NP0003693 (Apratoxin A)
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]3([H])N=C(SC3([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0003693 (Apratoxin A)
InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23-/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H69N5O8S
Average Mass840.1300 Da
Monoisotopic Mass839.48669 Da
IUPAC Name(2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone
Traditional Name(2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)\C(C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C
InChI Identifier
InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23-/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38+/m0/s1
InChI KeyKXUJXPZXILTXDA-LFQSPYHASA-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
Lyngbya majusculaNPAtlas
Moorea bouillonii-
Chemical Taxonomy
ClassificationNot classified
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
logP4.95ALOGPS
logP5.49ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.9ChemAxon
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area158.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity230.67 m³·mol⁻¹ChemAxon
Polarizability94.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Luesch H, Yoshida WY, Moore RE, Paul VJ, Corbett TH: Total structure determination of apratoxin A, a potent novel cytotoxin from the marine cyanobacterium Lyngbya majuscula. J Am Chem Soc. 2001 Jun 13;123(23):5418-23. doi: 10.1021/ja010453j. [PubMed:11389621  ]