Summary

IMPPAT Phytochemical identifier: IMPHY001434

Phytochemical name: (3S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol

Synonymous chemical names:
suberosol

External chemical identifiers:
CID:153967

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Chemical structure information

SMILES:
CC(C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)C)C

InChI:
InChI=1S/C31H50O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-27,32-33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25?,26+,27+,29-,30-,31-/m1/s1

InChIKey:
MJRURUDEESYVHI-UKQIABKDSA-N

DeepSMILES:
CCC=C)CC[C@H][C@H]C[C@@H][C@@][C@]5C)CC=CC6=CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))O))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(=CCC3CCCCC23)C2CCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.47

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Chemical structure download