Summary

IMPPAT Phytochemical identifier: IMPHY013220

Phytochemical name: 14alpha-Hydroxyixocarpanolide

Synonymous chemical names:
14α-hydroxyixocarpanolide

External chemical identifiers:
CID:14605187, ChEBI:175794

---

Chemical structure information

SMILES:
CC1C(C)CC(OC1=O)C(C1CCC2(C1(C)CCC1C2C2OC2C2(C1(C)C(=O)C=CC2)O)O)(O)C

InChI:
InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3

InChIKey:
SPZVPSAUINZULS-UHFFFAOYSA-N

DeepSMILES:
CCCC)CCOC6=O)))CCCCCC5C)CCCC6COC3CC7C)C=O)C=CC6)))))O))))))))))O)))))O)C

Functional groups:
CC1OC1C, CC=CC(C)=O, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.466

---

Chemical structure download