Summary

IMPPAT Phytochemical identifier: IMPHY009881

Phytochemical name: Curculigenin A

Synonymous chemical names:
curculigenin a (3β, 11α, 16β-trihydroxycycloartan-24-one)

External chemical identifiers:
CID:101618893

---

Chemical structure information

SMILES:
O=C(C(C)C)CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C

InChI:
InChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)24(34)15-28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1

InChIKey:
RIEWRMPKFLKPDL-ZARSJGIMSA-N

DeepSMILES:
O=CCC)C))CC[C@H][C@H][C@@H]O)C[C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C

Functional groups:
CC(C)=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.891

---

Chemical structure download