NP-MRD: Showing NP-Card for Codinaeopsin (NP0007931)

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Record Information

Version

2.0

Created at

2020-12-09 05:29:12 UTC

Updated at

2021-07-15 16:58:57 UTC

NP-MRD ID

NP0007931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Codinaeopsin

Provided By

NPAtlas

Description

Codinaeopsin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Codinaeopsin is found in Unknown-fungus sp. Codinaeopsin was first documented in 2008 (PMID: 18698786). Based on a literature review very few articles have been published on Codinaeopsin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 77 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.2431    0.0257    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 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
 21 22  2  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  1  0
 36 37  2  0
 18  5  1  0
 36 21  1  0
 17  9  1  0
 34 26  1  0
 34 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
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 12 55  1  1
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 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  1
 22 67  1  0
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 25 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 35 77  1  0
M  END


  Mrv1652307012119533D          

 77 81  0  0  0  0            999 V2000
   -1.4085   -5.1063   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -3.6866   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -3.0094   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -3.7298    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.6750   -0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4369   -1.0479   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -1.6087   -3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.1821   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.7553   -0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9238    0.2302    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555    2.2757   -0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1098    2.9614    1.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7203    4.4231    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    2.2790    2.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1732    1.4107    1.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9858    2.3724    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.6547    0.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8735   -0.7143    0.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6160   -0.6382   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -0.8225   -1.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.3720   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.2477   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    0.0227   -0.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969    1.2944   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -0.9942   -0.5125 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3047   -0.6880    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -1.2665    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.7151    1.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    0.2042    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635    1.0392    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    1.8954   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196    1.9159   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.0906   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.2284   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.0557    1.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -0.2577    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.3272    2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -5.3407   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -5.1837   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -5.7554   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -3.3462   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -4.7952    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -3.2905    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -3.6730    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.7964    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -1.4181   -3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.9780   -3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -2.6043   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    0.6814   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5803   -0.2231    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2860    2.6402   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    2.4123   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    2.9987    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    4.7518    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    5.0402    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    4.5543   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    3.1023    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    1.7416    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.7545    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.4339    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.1404    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.2726    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.2709   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.1137    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.3300   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.9307    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -1.0034   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.0124   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -2.0401    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.9301    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.9803    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.5249   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    2.5878   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.1117   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.0257    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 18  5  1  0  0  0  0
 36 21  1  0  0  0  0
 17  9  1  0  0  0  0
 34 26  1  0  0  0  0
 34 29  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  1  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  1  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  1  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  6  0  0  0
 18 66  1  1  0  0  0
 22 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(N([H])C(=O)C(=C1[H])C(=O)[C@]1([H])[C@]([H])(C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O3/c1-7-19(3)26-21(5)14-31(6)13-18(2)12-20(4)28(31)27(26)29(35)24-16-32(37,34-30(24)36)15-22-17-33-25-11-9-8-10-23(22)25/h7-11,14,16-18,20,26-28,33,37H,12-13,15H2,1-6H3,(H,34,36)/b19-7+/t18-,20+,26-,27-,28+,31+,32-/m1/s1

> <INCHI_KEY>
FFIWOIAVVDGNHZ-ZQXRKGDHSA-N

> <FORMULA>
C32H40N2O3

> <MOLECULAR_WEIGHT>
500.683

> <EXACT_MASS>
500.303893156

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.00452442687677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-3-[(1S,2R,4aR,6R,8S,8aS)-2-[(2E)-but-2-en-2-yl]-3,4a,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-hydroxy-5-[(1H-indol-3-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
6.170340946666666

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.296264417495307

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.988137745161378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4879486771545056

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
150.3439

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-[(1S,2R,4aR,6R,8S,8aS)-2-[(2E)-but-2-en-2-yl]-3,4a,6,8-tetramethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-(1H-indol-3-ylmethyl)-1H-pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.4085   -5.1063   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -3.6866   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -3.0094   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -3.7298    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.6750   -0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4369   -1.0479   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -1.6087   -3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.1821   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.7553   -0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9238    0.2302    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555    2.2757   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    2.9614    1.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7203    4.4231    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    2.2790    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    1.4107    1.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9858    2.3724    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.6547    0.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8735   -0.7143    0.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6160   -0.6382   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -0.8225   -1.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.3720   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.2477   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    0.0227   -0.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969    1.2944   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -0.9942   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   -0.6880    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -1.2665    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.7151    1.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    0.2042    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635    1.0392    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    1.8954   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196    1.9159   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.0906   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.2284   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.0557    1.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -0.2577    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.3272    2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -5.3407   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -5.1837   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -5.7554   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -3.3462   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -4.7952    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -3.2905    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -3.6730    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.7964    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -1.4181   -3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.9780   -3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -2.6043   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    0.6814   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    1.0519    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.2231    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6326   -0.4463    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    2.6402   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    2.4123   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    2.9987    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    4.7518    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    5.0402    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    4.5543   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    3.1023    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    1.7416    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.7545    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.4339    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.1404    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.2726    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.2709   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.1137    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.3300   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.9307    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -1.0034   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.0124   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -2.0401    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.9301    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.9803    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.5249   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    2.5878   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.1117   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.0257    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 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
 21 22  2  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  1  0
 36 37  2  0
 18  5  1  0
 36 21  1  0
 17  9  1  0
 34 26  1  0
 34 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  1
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  1
 22 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 35 77  1  0
M  END

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      -1.409  -5.106  -1.502  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.946  -3.687  -1.642  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.287  -3.009  -0.592  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.105  -3.730   0.731  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.836  -1.675  -0.553  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  -1.048  -1.706  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.594  -1.609  -3.093  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.984   0.182  -1.484  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.922   0.755  -0.122  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.924   0.230   0.819  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.155   2.276  -0.306  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.110   2.961   1.013  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.720   4.423   0.848  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.298   2.279   2.049  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.173   1.411   1.538  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.986   2.372   1.354  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.473   0.655   0.283  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.874  -0.714   0.166  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.616  -0.638  -0.659  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.781  -0.823  -1.909  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.705  -0.372  -0.165  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.761  -0.248  -0.966  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.989   0.023  -0.215  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.497   1.294  -0.517  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.077  -0.994  -0.513  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.305  -0.688   0.258  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.686  -1.266   1.478  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.837  -0.715   1.885  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.247   0.204   0.997  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.364   1.039   0.947  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.553   1.895  -0.098  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.620   1.916  -1.099  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.496   1.091  -1.070  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.302   0.228  -0.019  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.589  -0.056   1.168  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.192  -0.258   1.202  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.505  -0.327   2.261  0.00  0.00           O+0
HETATM   38  H   UNK     0      -0.761  -5.341  -2.349  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.806  -5.184  -0.553  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.306  -5.755  -1.487  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.973  -3.346  -2.664  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.411  -4.795   0.642  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.747  -3.291   1.507  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.057  -3.673   1.078  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.679  -1.796   0.272  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.692  -1.418  -3.670  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.380  -0.978  -3.653  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.040  -2.604  -3.122  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.439   0.681  -2.326  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.633   1.052   1.144  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.580  -0.223   1.745  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.633  -0.446   0.247  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.286   2.640  -0.908  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.076   2.412  -0.881  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.178   2.999   1.388  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.264   4.752   1.797  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.642   5.040   0.681  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.016   4.554  -0.025  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.810   3.102   2.656  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.891   1.742   2.839  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.905   0.755   2.388  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.348   3.434   1.254  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.568   2.140   0.355  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.229   2.273   2.128  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.965   1.271  -0.539  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.694  -1.114   1.164  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.762  -0.330  -2.072  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.318   1.931   0.207  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.351  -1.003  -1.577  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.719  -2.012  -0.220  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.124  -2.040   1.999  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.387  -0.930   2.763  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.068   0.980   1.764  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.429   2.525  -0.097  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.738   2.588  -1.951  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.779   1.112  -1.874  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.243   0.026   2.019  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   42   43   44                                             
CONECT    5    3    6   18   45                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   46   47   48                                             
CONECT    8    6    9   49                                                  
CONECT    9    8   10   11   17                                             
CONECT   10    9   50   51   52                                             
CONECT   11    9   12   53   54                                             
CONECT   12   11   13   14   55                                             
CONECT   13   12   56   57   58                                             
CONECT   14   12   15   59   60                                             
CONECT   15   14   16   17   61                                             
CONECT   16   15   62   63   64                                             
CONECT   17   15   18    9   65                                             
CONECT   18   17   19    5   66                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   36                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   25   35                                             
CONECT   24   23   68                                                       
CONECT   25   23   26   69   70                                             
CONECT   26   25   27   34                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   73                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   34   76                                                  
CONECT   34   33   26   29                                                  
CONECT   35   23   36   77                                                  
CONECT   36   35   37   21                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -1.4085   -5.1063   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -3.6866   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -3.0094   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -3.7298    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.6750   -0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4369   -1.0479   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -1.6087   -3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.1821   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.7553   -0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9238    0.2302    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555    2.2757   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    2.9614    1.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7203    4.4231    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    2.2790    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    1.4107    1.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9858    2.3724    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.6547    0.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8735   -0.7143    0.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6160   -0.6382   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -0.8225   -1.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.3720   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.2477   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    0.0227   -0.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969    1.2944   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -0.9942   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   -0.6880    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -1.2665    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.7151    1.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    0.2042    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635    1.0392    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    1.8954   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196    1.9159   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.0906   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.2284   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.0557    1.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -0.2577    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.3272    2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0567   -3.6730    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.7964    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -1.4181   -3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.9780   -3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -2.6043   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    0.6814   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    1.0519    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -0.2231    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6326   -0.4463    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    2.6402   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    2.4123   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    2.9987    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    4.7518    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    5.0402    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    4.5543   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    3.1023    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    1.7416    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.7545    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.4339    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.1404    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.2726    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.2709   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.1137    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.3300   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.9307    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -1.0034   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -2.0124   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -2.0401    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.9301    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.9803    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.5249   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    2.5878   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    1.1117   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.0257    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
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 34 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
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 35 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₂O₃

Average Mass

500.6830 Da

Monoisotopic Mass

500.30389 Da

IUPAC Name

(5R)-3-[(1S,2R,4aR,6R,8S,8aS)-2-[(2E)-but-2-en-2-yl]-3,4a,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-hydroxy-5-[(1H-indol-3-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one

Traditional Name

(5R)-3-[(1S,2R,4aR,6R,8S,8aS)-2-[(2E)-but-2-en-2-yl]-3,4a,6,8-tetramethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-hydroxy-5-(1H-indol-3-ylmethyl)-1H-pyrrol-2-one

CAS Registry Number

Not Available

SMILES

C\C=C(/C)[C@H]1[C@H]([C@@H]2[C@@H](C)C[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=CC(O)(CC2=CNC3=CC=CC=C23)NC1=O

InChI Identifier

InChI=1S/C32H40N2O3/c1-7-19(3)26-21(5)14-31(6)13-18(2)12-20(4)28(31)27(26)29(35)24-16-32(37,34-30(24)36)15-22-17-33-25-11-9-8-10-23(22)25/h7-11,14,16-18,20,26-28,33,37H,12-13,15H2,1-6H3,(H,34,36)/b19-7+/t18-,20+,26-,27-,28+,31+,32?/m1/s1

InChI Key

FFIWOIAVVDGNHZ-ZQXRKGDHSA-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
Unknown-fungus sp.	NPAtlas	18698786

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Pyrroline
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.64	ALOGPS
logP	6.17	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.99	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.34 m³·mol⁻¹	ChemAxon
Polarizability	58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA029005

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Codinaeopsin

METLIN ID

Not Available

PubChem Compound

102412273

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kontnik R, Clardy J: Codinaeopsin, an antimalarial fungal polyketide. Org Lett. 2008 Sep 18;10(18):4149-51. doi: 10.1021/ol801726k. Epub 2008 Aug 13. [PubMed:18698786 ]

Showing NP-Card for Codinaeopsin (NP0007931)

MOL for NP0007931 (Codinaeopsin)

3D MOL for NP0007931 (Codinaeopsin)

3D SDF for NP0007931 (Codinaeopsin)

3D-SDF for NP0007931 (Codinaeopsin)

PDB for NP0007931 (Codinaeopsin)

3D PDB for NP0007931 (Codinaeopsin)

SMILES for NP0007931 (Codinaeopsin)

INCHI for NP0007931 (Codinaeopsin)

Structure for NP0007931 (Codinaeopsin)

3D Structure for NP0007931 (Codinaeopsin)