Summary

IMPPAT Phytochemical identifier: IMPHY000187

Phytochemical name: Spergulagenol

Synonymous chemical names:
spergulagenol

External chemical identifiers:
CID:102239752, ZINC:ZINC000255202429

---

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)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H52O4/c1-25(2)20-10-14-29(7)21(27(20,5)13-11-22(25)33)15-18(31)24-28(6)12-9-17(26(3,4)34)23(28)19(32)16-30(24,29)8/h17-24,31-34H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22+,23-,24-,27+,28+,29-,30-/m1/s1

InChIKey:
CKYLJPOBXVKNJD-NSJYLOGHSA-N

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

Functional groups:
CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

---

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: Dammarane and Protostane triterpenoids, Hopane and Moretane triterpenoids

NP-Likeness score: 2.875

---

Chemical structure download