Summary

IMPPAT Phytochemical identifier: IMPHY002710

Phytochemical name: Mollugogenol E

Synonymous chemical names:
mollugogenol e

External chemical identifiers:
CID:101324909

---

Chemical structure information

SMILES:
O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H50O4/c1-25(2)22(33)12-14-28(6)21-10-9-20-27(5)13-11-17(26(3,4)34)23(27)18(31)15-29(20,7)30(21,8)16-19(32)24(25)28/h17-18,20-24,31,33-34H,9-16H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,27-,28-,29-,30-/m1/s1

InChIKey:
WHNRLBQJWCSZPN-AZYGNHMMSA-N

DeepSMILES:
O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@H]CC5))CO)C)C))))C))CC[C@H][C@@]6C)CC=O)[C@@H][C@]6C)CC[C@@H]C6C)C))O

Functional groups:
CC(C)=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12

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: 2.641

---

Chemical structure download