Summary

IMPPAT Phytochemical identifier: IMPHY014550

Phytochemical name: Zeylandiol

Synonymous chemical names:
zeylandiol

External chemical identifiers:
CID:101324770, ZINC:ZINC000255263290

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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)[C@H](C1)O)C)C

InChI:
InChI=1S/C30H50O3/c1-18-19(31)9-10-20-27(5)12-14-29(7)22-16-25(2,3)24(33)17-26(22,4)11-13-28(29,6)21(27)15-23(32)30(18,20)8/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24-,26-,27-,28+,29-,30+/m0/s1

InChIKey:
RRVIFATWSIDVIC-BWEYFTMRSA-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)[C@H]C6)O)))))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: 2.79

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Chemical structure download