Summary

IMPPAT Phytochemical identifier: IMPHY012047

Phytochemical name: Tinyatoxin

Synonymous chemical names:
tinyatoxin

External chemical identifiers:
CID:5481, SureChEMBL:SCHEMBL9941913

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Chemical structure information

SMILES:
O=C(Cc1ccc(cc1)O)OCC1=CC2C3OC4(OC2(C2C(C1)(O)C(=O)C(=C2)C)C(CC3(O4)C(=C)C)C)Cc1ccccc1

InChI:
InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3

InChIKey:
WWZMXEIBZCEIFB-UHFFFAOYSA-N

DeepSMILES:
O=CCcccccc6))O))))))OCC=CCCOCOC6CCC%11)O)C=O)C=C5)C)))))CCC8O7)C=C)C))))C))))Ccccccc6

Functional groups:
C=C(C)C, CC1=CCCC1=O, CC=C(C)C, CO, COC(C)=O, COC1(C)OCCO1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OCC1=CC2C3OC4(Cc5ccccc5)OC3CCC2(O4)C2C=CC(=O)C2C1

Scaffold Graph/Node level:
OC(CC1CCCCC1)OCC1CC2C(O)CCC2C23CCC4OC(CC5CCCCC5)(OC4C2C1)O3

Scaffold Graph level:
CC(CCC1CC2C(C)CCC2C23CCC4CC(CC5CCCCC5)(CC4C2C1)C3)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: 2.482

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Chemical structure download