NP-MRD: Showing NP-Card for TAN-1813 (NP0003509)

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Record Information

Version

1.0

Created at

2020-12-09 00:44:13 UTC

Updated at

2021-07-15 16:46:36 UTC

NP-MRD ID

NP0003509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TAN-1813

Provided By

NPAtlas

Description

(2R,4S,6R,8aR)-8a-hydroxy-5-{5-hydroxy-4-[(3S)-oct-1-en-3-yl]-2-oxo-2H-pyrrole-3-carbonyl}-4,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid belongs to the class of organic compounds known as maleimides. Maleimides are compounds containing a 2,5-pyrroledione moiety. TAN-1813 is found in Phoma and Phoma sp. FL-41510. It was first documented in 2000 (PMID: 11079798). Based on a literature review very few articles have been published on (2R,4S,6R,8aR)-8a-hydroxy-5-{5-hydroxy-4-[(3S)-oct-1-en-3-yl]-2-oxo-2H-pyrrole-3-carbonyl}-4,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

 68 70  0  0  0  0            999 V2000
   -3.1451   -2.5402   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.9327   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8584    0.5850    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7867    1.3368    1.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1452    0.5345    2.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117483D          

 68 70  0  0  0  0            999 V2000
   -3.1451   -2.5402   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.9327   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.5951   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5750    0.2141    0.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8584    0.5850    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7867    1.3368    1.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1452    0.5345    2.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8422   -0.7682    1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.0430   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.2594   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    0.1161   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.3737    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.5251   -0.7751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9190   -0.1425   -0.0724 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7538   -0.7319    1.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2687   -2.1836    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -0.7734    2.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3014   -0.8176    1.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8852   -2.1716    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -2.7181    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.8137    2.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.1610    0.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1230    0.7682   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2187    1.4771    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    1.7626   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    2.4553   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.0489   -0.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7313    2.8429   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.7321   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.1111   -3.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.7017   -3.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.2183   -2.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    0.0651   -2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -3.5102   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.1697   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -2.4404    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.8922    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.4061    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.1143    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.3610   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -0.2152   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    1.5196    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    2.2997    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    0.2637    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    1.1099    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -1.1364    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   -1.5696    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -0.6314    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.4498   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.0140   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.2407    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -2.4398    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.3789    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.8778    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -0.0103    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -1.7414    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.2111    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -2.3674    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.9235   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.3841   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.9001    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    1.9746   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    3.2054   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    2.1760    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    3.2662   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    2.3961   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    3.7854   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.9826   -4.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32  9  1  0  0  0  0
 27 13  1  0  0  0  0
 23 14  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  1  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 13 49  1  6  0  0  0
 14 50  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  1  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 31 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(C(=O)C3=C(C(=O)N([H])C3=O)[C@]([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])=C([H])[C@]2(O[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO6/c1-5-7-8-9-16(6-2)19-20(24(30)27-23(19)29)22(28)18-14(3)10-11-26(33)13-17(25(31)32)12-15(4)21(18)26/h6,10-11,14-18,21,33H,2,5,7-9,12-13H2,1,3-4H3,(H,31,32)(H,27,29,30)/t14-,15+,16-,17-,18+,21+,26+/m1/s1

> <INCHI_KEY>
DLAQLPWTEPAWGC-OZDNBXTOSA-N

> <FORMULA>
C26H35NO6

> <MOLECULAR_WEIGHT>
457.567

> <EXACT_MASS>
457.246437851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.87787267342194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,4aS,5S,6R,8aR)-8a-hydroxy-4,6-dimethyl-5-{4-[(3S)-oct-1-en-3-yl]-2,5-dioxo-2,5-dihydro-1H-pyrrole-3-carbonyl}-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.7934261273333334

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.676485329687468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.139259773158236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.186796136252597

> <JCHEM_POLAR_SURFACE_AREA>
120.77000000000001

> <JCHEM_REFRACTIVITY>
125.13659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,4aS,5S,6R,8aR)-8a-hydroxy-4,6-dimethyl-5-{4-[(3S)-oct-1-en-3-yl]-2,5-dioxo-1H-pyrrole-3-carbonyl}-2,3,4,4a,5,6-hexahydro-1H-naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
   -3.1451   -2.5402   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.9327   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.5951   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5750    0.2141    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    0.5850    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    1.3368    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    0.5345    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -0.7682    1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.0430   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.2594   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    0.1161   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.3737    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.5251   -0.7751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9190   -0.1425   -0.0724 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7538   -0.7319    1.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2687   -2.1836    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -0.7734    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -0.8176    1.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8852   -2.1716    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -2.7181    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.8137    2.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.1610    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.7682   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2187    1.4771    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    1.7626   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    2.4553   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.0489   -0.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7313    2.8429   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.7321   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.1111   -3.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.7017   -3.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.2183   -2.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    0.0651   -2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -3.5102   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.1697   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -2.4404    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.8922    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.4061    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.1143    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.3610   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -0.2152   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    1.5196    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    2.2997    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    0.2637    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    1.1099    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -1.1364    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   -1.5696    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -0.6314    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.4498   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.0140   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.2407    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -2.4398    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.3789    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.8778    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -0.0103    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -1.7414    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.2111    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -2.3674    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.9235   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.3841   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.9001    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    1.9746   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    3.2054   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    2.1760    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    3.2662   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    2.3961   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    3.7854   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.9826   -4.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32  9  1  0
 27 13  1  0
 23 14  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  1
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 13 49  1  6
 14 50  1  6
 15 51  1  1
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  1
 28 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.145  -2.540  -1.504  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.220  -1.933  -0.347  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.584  -0.595  -0.029  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.575   0.214   0.708  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.858   0.585   0.094  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.787   1.337   1.047  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.145   0.535   2.268  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.842  -0.768   1.869  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.973  -0.043  -1.253  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.683   0.259  -1.449  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.432   0.116  -0.499  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.200  -0.374   0.610  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.800   0.525  -0.775  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.919  -0.143  -0.072  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.754  -0.732   1.257  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.269  -2.184   1.087  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.019  -0.773   2.091  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.301  -0.818   1.371  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.885  -2.172   1.329  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.095  -2.718   0.235  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.190  -2.814   2.501  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.328  -0.161   0.012  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.123   0.768  -0.022  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.219   1.477   1.193  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.197   1.763  -1.083  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.073   2.455  -1.349  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.930   2.049  -0.473  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.731   2.843  -0.777  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.559   0.732  -2.832  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.489   1.111  -3.413  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.820   0.702  -3.451  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.719   0.218  -2.479  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.932   0.065  -2.709  0.00  0.00           O+0
HETATM   34  H   UNK     0      -3.626  -3.510  -1.692  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.593  -2.170  -2.356  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.786  -2.440   0.434  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.780  -0.892   0.727  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.839  -0.406   1.637  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.074   1.114   1.212  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.594   1.361  -0.715  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.433  -0.215  -0.364  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.741   1.520   0.486  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.377   2.300   1.346  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.252   0.264   2.842  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.879   1.110   2.882  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.496  -1.136   2.692  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.098  -1.570   1.675  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.418  -0.631   0.926  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.002   0.450  -1.857  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.255  -1.014  -0.750  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.008  -0.241   1.908  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.471  -2.440   1.807  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.933  -2.379   0.074  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.156  -2.878   1.235  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.996  -0.010   2.907  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.958  -1.741   2.684  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.040  -0.211   1.984  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.071  -2.367   3.406  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.173  -0.924  -0.779  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.248   0.384  -0.205  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.095   1.900   1.198  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.106   1.975  -1.670  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.035   3.205  -2.108  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.145   2.176   0.611  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.681   3.266  -1.805  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.230   2.396  -0.434  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.801   3.785  -0.134  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.070   0.983  -4.452  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4    9   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7   46   47   48                                             
CONECT    9    3   10   32                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   27   49                                             
CONECT   14   13   15   23   50                                             
CONECT   15   14   16   17   51                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   18   55   56                                             
CONECT   18   17   19   22   57                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   58                                                       
CONECT   22   18   23   59   60                                             
CONECT   23   22   24   25   14                                             
CONECT   24   23   61                                                       
CONECT   25   23   26   62                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   13   64                                             
CONECT   28   27   65   66   67                                             
CONECT   29   10   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   68                                                  
CONECT   32   31   33    9                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   31                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

RDKit          3D

68 70  0  0  0  0  0  0  0  0999 V2000
   -3.1451   -2.5402   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -1.9327   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.5951   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5750    0.2141    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    0.5850    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    1.3368    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    0.5345    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -0.7682    1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.0430   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.2594   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    0.1161   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.3737    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.5251   -0.7751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9190   -0.1425   -0.0724 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7538   -0.7319    1.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2687   -2.1836    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -0.7734    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -0.8176    1.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8852   -2.1716    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -2.7181    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -2.8137    2.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.1610    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.7682   -0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2187    1.4771    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    1.7626   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    2.4553   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.0489   -0.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7313    2.8429   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.7321   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.1111   -3.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.7017   -3.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    0.2183   -2.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    0.0651   -2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -3.5102   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.1697   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -2.4404    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.8922    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.4061    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.1143    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.3610   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -0.2152   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    1.5196    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    2.2997    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    0.2637    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    1.1099    2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -1.1364    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   -1.5696    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -0.6314    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.4498   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.0140   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.2407    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -2.4398    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.3789    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.8778    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -0.0103    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -1.7414    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.2111    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -2.3674    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.9235   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.3841   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.9001    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    1.9746   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    3.2054   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    2.1760    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    3.2662   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    2.3961   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    3.7854   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.9826   -4.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32  9  1  0
 27 13  1  0
 23 14  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  1
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 13 49  1  6
 14 50  1  6
 15 51  1  1
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  1
 28 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,4S,6R,8AR)-8a-hydroxy-5-{5-hydroxy-4-[(3S)-oct-1-en-3-yl]-2-oxo-2H-pyrrole-3-carbonyl}-4,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylate	Generator

Chemical Formula

C₂₆H₃₅NO₆

Average Mass

457.5670 Da

Monoisotopic Mass

457.24644 Da

IUPAC Name

(2R,4S,4aS,5S,6R,8aR)-8a-hydroxy-4,6-dimethyl-5-{4-[(3S)-oct-1-en-3-yl]-2,5-dioxo-2,5-dihydro-1H-pyrrole-3-carbonyl}-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid

Traditional Name

(2R,4S,4aS,5S,6R,8aR)-8a-hydroxy-4,6-dimethyl-5-{4-[(3S)-oct-1-en-3-yl]-2,5-dioxo-1H-pyrrole-3-carbonyl}-2,3,4,4a,5,6-hexahydro-1H-naphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](C=C)C1=C(C(=O)C2[C@H](C)C=C[C@]3(O)C[C@@H](C[C@H](C)C23)C(O)=O)C(=O)NC1=O

InChI Identifier

InChI=1S/C26H35NO6/c1-5-7-8-9-16(6-2)19-20(24(30)27-23(19)29)22(28)18-14(3)10-11-26(33)13-17(25(31)32)12-15(4)21(18)26/h6,10-11,14-18,21,33H,2,5,7-9,12-13H2,1,3-4H3,(H,31,32)(H,27,29,30)/t14-,15+,16-,17-,18?,21?,26+/m1/s1

InChI Key

DLAQLPWTEPAWGC-OZDNBXTOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phoma	NPAtlas	11079798
Phoma sp. FL-41510	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as maleimides. Maleimides are compounds containing a 2,5-pyrroledione moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidones

Direct Parent

Maleimides

Alternative Parents

Substituents

Maleimide
Tertiary alcohol
Pyrroline
Carboxylic acid imide, n-unsubstituted
Dicarboximide
Cyclic alcohol
Carboxylic acid imide
Ketone
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	3.79	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.14 m³·mol⁻¹	ChemAxon
Polarizability	49.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018037

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101079053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishii T, Hayashi K, Hida T, Yamamoto Y, Nozaki Y: TAN-1813, a novel Ras-farnesyltransferase inhibitor produced by Phoma sp. taxonomy, fermentation, isolation and biological activities in vitro and in vivo. J Antibiot (Tokyo). 2000 Aug;53(8):765-78. doi: 10.7164/antibiotics.53.765. [PubMed:11079798 ]

Showing NP-Card for TAN-1813 (NP0003509)

MOL for NP0003509 (TAN-1813)

3D MOL for NP0003509 (TAN-1813)

3D SDF for NP0003509 (TAN-1813)

3D-SDF for NP0003509 (TAN-1813)

PDB for NP0003509 (TAN-1813)

3D PDB for NP0003509 (TAN-1813)

SMILES for NP0003509 (TAN-1813)

INCHI for NP0003509 (TAN-1813)

Structure for NP0003509 (TAN-1813)

3D Structure for NP0003509 (TAN-1813)