Summary

IMPPAT Phytochemical identifier: IMPHY005118

Phytochemical name: (1R,2S,3R,6R,7R,9S,10S,11S,13S,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,14-triol

Synonymous chemical names:
indicol

External chemical identifiers:
CID:21672104, ZINC:ZINC000085643706, SureChEMBL:SCHEMBL10414689

---

Chemical structure information

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

InChI:
InChI=1S/C20H32O4/c1-10(2)12-8-13-16(4)9-19(22)17(12,5)20(13,23)15(24-19)14-11(3)6-7-18(14,16)21/h10-15,21-23H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,18-,19+,20-/m1/s1

InChIKey:
YDKWKCQTFWTPEG-FCWXTNMASA-N

DeepSMILES:
CC[C@@H]C[C@@H][C@@][C@@]5C)[C@@]O)O[C@@H]5[C@H][C@][C@@]9C7)C))O)CC[C@H]5C))))))))))O)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2C3CC4OC(C2C1)C1C4CCC31

Scaffold Graph/Node level:
C1CC2C3CC4OC(C2C1)C1C4CCC31

Scaffold Graph level:
C1CC2C3CC4CC(C2C1)C1C4CCC31

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 3.183

---

Chemical structure download