Summary

IMPPAT Phytochemical identifier: IMPHY005081

Phytochemical name: Pluviatolide

Synonymous chemical names:
pluviatolide

External chemical identifiers:
CID:168759, ChEMBL:CHEMBL63962, ChEBI:90896, ZINC:ZINC000005999100, SureChEMBL:SCHEMBL18243823, MolPort-039-338-975

---

Chemical structure information

SMILES:
COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1

InChIKey:
OCTZTNYFALPGHW-LSDHHAIUSA-N

DeepSMILES:
COcccccc6O))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5

Functional groups:
COC(C)=O, c1cOCO1, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.411

---

Chemical structure download