Summary

IMPPAT Phytochemical identifier: IMPHY014458

Phytochemical name: Toosendanic acid A

Synonymous chemical names:
toosendanic acid a

External chemical identifiers:
CID:70693906, ChEMBL:CHEMBL2021468

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Chemical structure information

SMILES:
CC(=CCCC([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C

InChI:
InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31-32H,8,10,12-17H2,1-7H3,(H,33,34)/t19?,20-,22-,23-,24-,25+,28+,29-,30+/m0/s1

InChIKey:
IOPZFWUTZDYRHQ-AVPNMRHASA-N

DeepSMILES:
CC=CCCC[C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C=O)O))))))C

Functional groups:
CC(=O)O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.576

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Chemical structure download