Summary

IMPPAT Phytochemical identifier: IMPHY001482

Phytochemical name: Zeorin

Synonymous chemical names:
zeorin

External chemical identifiers:
CID:159931, ChEBI:67966, ZINC:ZINC000005705858, SureChEMBL:SCHEMBL167009, MolPort-035-706-323

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Chemical structure information

SMILES:
O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]2C(O)(C)C

InChI:
InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1

InChIKey:
KYBLAIAGFNCVHL-PMVHANJISA-N

DeepSMILES:
O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)CCC6)))))C))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]5CO)C)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 2.825

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Chemical structure download