Summary

IMPPAT Phytochemical identifier: IMPHY002280

Phytochemical name: Mollugogenol C

Synonymous chemical names:
mollugogenol c

External chemical identifiers:
CID:101306755, ZINC:ZINC000255219886

---

Chemical structure information

SMILES:
CC(C1=C2C=C[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C

InChI:
InChI=1S/C30H46O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,22-25,32H,9-11,13-15,17H2,1-8H3/t22-,23-,24+,25+,27+,28-,29-,30-/m1/s1

InChIKey:
INOQPWGBFWQEMR-GVBFKZGCSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3C=CC4=CCCC4C3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12

Scaffold Graph level:
CC1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12

---

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: 2.866

---

Chemical structure download