Summary

IMPPAT Phytochemical identifier: IMPHY002279

Phytochemical name: Lycoclavanin

Synonymous chemical names:
lycoclavanin

External chemical identifiers:
CID:101306753

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Chemical structure information

SMILES:
OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=C1)CC(=O)[C@@H]1[C@]2(C)C[C@@H](O)[C@H](C1(C)C)O)C)C

InChI:
InChI=1S/C30H48O5/c1-26(2)24-19(32)13-17-14-27(3)11-9-22-28(4,12-10-23(34)30(22,6)16-31)21(27)8-7-18(17)29(24,5)15-20(33)25(26)35/h14,18,20-25,31,33-35H,7-13,15-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1

InChIKey:
HKTRVQKOJIKDSB-AGWHVNJWSA-N

DeepSMILES:
OC[C@@]C)[C@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H]C=C7)CC=O)[C@@H][C@]6C)C[C@@H]O)[C@H]C6C)C))O)))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=CC3CCC4CCCCC4C3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12

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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: Serratane triterpenoids

NP-Likeness score: 2.795

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Chemical structure download