Summary

IMPPAT Phytochemical identifier: IMPHY014539

Phytochemical name: Hopane-3beta,22-diol

Synonymous chemical names:
hopane 3beta,22-diol

External chemical identifiers:
CID:101277263, ZINC:ZINC000255209581, MolPort-044-754-198

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Chemical structure information

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

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

InChIKey:
FNUXMEOWJVTJJE-DTXRQUTOSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]5CO)C)C))))))))))))))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: 2.401

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Chemical structure download