Summary

IMPPAT Phytochemical identifier: IMPHY003539

Phytochemical name: Cleomeolide

Synonymous chemical names:
cleomeolide

External chemical identifiers:
CID:433424

---

Chemical structure information

SMILES:
O=C1OC2(C)CCC=C1CCC1(C)C(C)CCC(CC2O)C1=C

InChI:
InChI=1S/C20H30O3/c1-13-7-8-16-12-17(21)20(4)10-5-6-15(18(22)23-20)9-11-19(13,3)14(16)2/h6,13,16-17,21H,2,5,7-12H2,1,3-4H3

InChIKey:
SHAHCGJNHYXFLV-UHFFFAOYSA-N

DeepSMILES:
O=COCC)CCC=C7CCCC)CC)CCCCC%14O)))C6=C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCCC1CCC1CCC=C(CC2)C(=O)O1

Scaffold Graph/Node level:
CC1C2CCCC1CCC1CCCC(CC2)OC1O

Scaffold Graph level:
CC1CC2CCCC1CCC1CCCC(CC2)C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Verticillane diterpenoids

NP-Likeness score: 3.097

---

Chemical structure download