Summary

IMPPAT Phytochemical identifier: IMPHY003422

Phytochemical name: 16-Oxolycoclavanol

Synonymous chemical names:
16-oxolycoclavanol

External chemical identifiers:
CID:42608307, ChEBI:173127

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Chemical structure information

SMILES:
OC[C@@]1(C)[C@H](O)CC[C@]2(C1CC[C@@]1(C2CC[C@H]2C(=CC(=O)[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C

InChI:
InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21?,22?,23+,24+,25-,27-,28+,29+,30+/m0/s1

InChIKey:
QLFHDTVFRVKLCZ-HXYVPTRYSA-N

DeepSMILES:
OC[C@@]C)[C@H]O)CC[C@]C6CC[C@@]C6CC[C@H]C=CC=O)[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))C7))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3CCC4CCCCC4C3CCC2C2CCCCC12

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: 2.892

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Chemical structure download