Summary

IMPPAT Phytochemical identifier: IMPHY002767

Phytochemical name: Polypodinol B

Synonymous chemical names:
polypodinol b

External chemical identifiers:
CID:101321348

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Chemical structure information

SMILES:
O[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=CC[C@@]3([C@]([C@@H]12)(C)CC[C@]1([C@H]3CC[C@@H]1C(C)C)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20-10-11-23-28(20,6)16-17-30(8)25-21(12-15-29(23,30)7)27(5)14-9-13-26(3,4)24(27)18-22(25)31/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22+,23-,24+,25-,27-,28-,29+,30-/m1/s1

InChIKey:
OBNZRBHOWIFSNY-KYPSJIOUSA-N

DeepSMILES:
O[C@H]C[C@H]CC)C)CCC[C@@]6C=CC[C@@][C@][C@@H]%146)C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1

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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.343

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Chemical structure download