Summary

IMPPAT Phytochemical identifier: IMPHY008761

Phytochemical name: Prazerigenin B

Synonymous chemical names:
prazerigenin b

External chemical identifiers:
CID:101289696

---

Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@](C1)(O)[C@@H]1CCC3=CC(=O)CC[C@@]3([C@H]1CC2)C)C

InChI:
InChI=1S/C27H40O4/c1-16-7-12-27(30-15-16)17(2)23-22(31-27)14-26(29)21-6-5-18-13-19(28)8-10-24(18,3)20(21)9-11-25(23,26)4/h13,16-17,20-23,29H,5-12,14-15H2,1-4H3/t16-,17+,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1

InChIKey:
HSGYLLDZVBVAGB-PVQCPIDLSA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@]C5)O)[C@@H]CCC=CC=O)CC[C@@]6[C@H]%10CC%14)))C)))))))))))C

Functional groups:
CC(=O)C=C(C)C, CO, CO[C@@](C)(C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C(CCC4C5CC6(CCCCO6)OC5CC43)C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Oxosteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.104

---

Chemical structure download