Summary

IMPPAT Phytochemical identifier: IMPHY005019

Phytochemical name: (8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

Synonymous chemical names:
11-deoxyalisol c

External chemical identifiers:
CID:5316550

---

Chemical structure information

SMILES:
O[C@H]([C@@H](C(O)(C)C)O)C[C@H](C1=C2CC[C@@H]3[C@]([C@]2(CC1)C)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C

InChI:
InChI=1S/C30H50O4/c1-18(17-21(31)25(33)27(4,5)34)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31,33-34H,9-17H2,1-8H3/t18-,21+,22?,23+,25+,28+,29+,30+/m1/s1

InChIKey:
CXFVPKAJKNKSNF-XDPQAFMSSA-N

DeepSMILES:
O[C@H][C@@H]CO)C)C))O))C[C@H]C=CCC[C@@H][C@][C@]6CC9))C))C)CCC[C@]6C)CCC=O)C6C)C)))))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC=C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)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: 3.066

---

Chemical structure download