Summary

IMPPAT Phytochemical identifier: IMPHY014742

Phytochemical name: Spirost-25(27)-ene-1,3-diol, (1beta,3alpha,5alpha)-

Synonymous chemical names:
1β-hydroxycrabbogenin

External chemical identifiers:
CID:157681, ZINC:ZINC000139574037

---

Chemical structure information

SMILES:
O[C@@H]1C[C@@H](O)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CCC(=C)CO2)C)C

InChI:
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChIKey:
XLHFBXMTUNORSV-CQOZKXSPSA-N

DeepSMILES:
O[C@@H]C[C@@H]O)[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCC=C)CO6)))))))))))C)))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.606

---

Chemical structure download