Summary

IMPPAT Phytochemical identifier: IMPHY009305

Phytochemical name: Pectinolide B

Synonymous chemical names:
pectinolide b

External chemical identifiers:
CID:10400831, ChEMBL:CHEMBL482600, ZINC:ZINC000038778374

---

Chemical structure information

SMILES:
CCCC[C@@H](/C=C[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C)O

InChI:
InChI=1S/C14H20O5/c1-3-4-5-11(16)6-7-13-12(18-10(2)15)8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1

InChIKey:
ZBODODUGQIYKMF-MGTGEQGZSA-N

DeepSMILES:
CCCC[C@@H]/C=C[C@@H]OC=O)C=C[C@@H]6OC=O)C)))))))))))O

Functional groups:
C/C=CC, CC(=O)OC, CO, O=C1C=CCCO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP-Likeness score: 3.061

---

Chemical structure download