Summary

IMPPAT Phytochemical identifier: IMPHY000869

Phytochemical name: Portulene

Synonymous chemical names:
portulene

External chemical identifiers:
CID:46902093

---

Chemical structure information

SMILES:
OC/C=C(/CC[C@@]12CO[C@]3([C@@H]2CCC=C(C3)C)[C@H](C[C@H]1C)O)CO

InChI:
InChI=1S/C20H32O4/c1-14-4-3-5-17-19(8-6-16(12-22)7-9-21)13-24-20(17,11-14)18(23)10-15(19)2/h4,7,15,17-18,21-23H,3,5-6,8-13H2,1-2H3/b16-7-/t15-,17-,18+,19-,20-/m1/s1

InChIKey:
JRXVBCYCCXXJHE-IXHPFPMNSA-N

DeepSMILES:
OC/C=C/CC[C@]CO[C@][C@@H]5CCC=CC7)C))))))[C@H]C[C@H]7C)))O))))))))CO

Functional groups:
C/C=C(/C)C, CC=C(C)C, CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC23CCCC(CO2)C3CC1

Scaffold Graph/Node level:
C1CCC2C3CCCC2(CC1)OC3

Scaffold Graph level:
C1CCC2C3CCCC2(CC1)CC3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.292

---

Chemical structure download