Summary

IMPPAT Phytochemical identifier: IMPHY009158

Phytochemical name: Zeylanol

Synonymous chemical names:
zeylanol

External chemical identifiers:
CID:44575289, ChEMBL:CHEMBL480270, ZINC:ZINC000040934476

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Chemical structure information

SMILES:
O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C

InChI:
InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-28(29,6)22(27)17-24(32)30(19,21)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22-,23+,24+,26+,27-,28+,29-,30+/m0/s1

InChIKey:
XQXFFCSBDOSAPS-KGPBRHCZSA-N

DeepSMILES:
O=CCC[C@@H][C@][C@H]6C))C)[C@H]O)C[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Friedelane triterpenoids, Pachysanane triterpenoids

NP-Likeness score: 2.876

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Chemical structure download