Summary

IMPPAT Phytochemical identifier: IMPHY002312

Phytochemical name: (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

Synonymous chemical names:
alisol c

External chemical identifiers:
CID:101306923, ZINC:ZINC000038431997, MolPort-039-338-641

---

Chemical structure information

SMILES:
O[C@H]1CC2=C([C@@H](C[C@@H]([C@H]3OC3(C)C)O)C)C(=O)C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C

InChI:
InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1

InChIKey:
DORJGGFFCMZTHW-KXVAGGRESA-N

DeepSMILES:
O[C@H]CC=C[C@@H]C[C@@H][C@H]OC3C)C))))O)))C))C=O)C[C@@]5[C@@][C@@H]9[C@@]C)CCC=O)C[C@@H]6CC%10)))C)C)))))))C))C

Functional groups:
CC(C)=O, CC1(C)O[C@@H]1C, CC1=C(C)C(=O)CC1, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CC(=O)C(CCCC5CO5)=C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(CCCC4CO4)C(O)CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(CCCC4CC4)C(C)CC23)C1

---

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: Dammarane and Protostane triterpenoids, Fusidane triterpenoids

NP-Likeness score: 3.387

---

Chemical structure download