Summary

IMPPAT Phytochemical identifier: IMPHY012440

Phytochemical name: [(3Ar,6as,7r,8r,10r,10ar,10bs)-3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3,3a,4,6a,7,8,9,10,10a,10b-decahydrobenzo[e]azulen-5-yl]methyl(3-hydroxy-5-methoxyphenyl

Synonymous chemical names:
proresiniferatoxin

External chemical identifiers:
CID:186697, ZINC:ZINC000161183654

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Chemical structure information

SMILES:
COc1cc(CC(=O)OCC2=C[C@H]3[C@@H](OC(=O)Cc4ccccc4)[C@@](O)(C[C@H]([C@@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)O)C)C(=C)C)cc(c1)O

InChI:
InChI=1S/C37H42O10/c1-21(2)35(42)18-23(4)37(44)29(34(35)47-32(40)15-24-9-7-6-8-10-24)14-26(19-36(43)30(37)11-22(3)33(36)41)20-46-31(39)16-25-12-27(38)17-28(13-25)45-5/h6-14,17,23,29-30,34,38,42-44H,1,15-16,18-20H2,2-5H3/t23-,29+,30-,34-,35-,36-,37-/m1/s1

InChIKey:
DAZVCHHJEVMXLP-RGTVDHTPSA-N

DeepSMILES:
COcccCC=O)OCC=C[C@H][C@@H]OC=O)Ccccccc6)))))))))[C@@]O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C)))C=C)C)))))))))))ccc6)O

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OCC1=CC2C(OC(=O)Cc3ccccc3)CCCC2C2C=CC(=O)C2C1

Scaffold Graph/Node level:
OC(CC1CCCCC1)OCC1CC2C(O)CCC2C2CCCC(OC(O)CC3CCCCC3)C2C1

Scaffold Graph level:
CC(CCC1CC2C(C)CCC2C2CCCC(CC(C)CC3CCCCC3)C2C1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Daphnane diterpenoids

NP-Likeness score: 1.799

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Chemical structure download