Summary

IMPPAT Phytochemical identifier: IMPHY001088

Phytochemical name: Uncinatone

Synonymous chemical names:
uncinatone

External chemical identifiers:
CID:442547, ChEMBL:CHEMBL4159483, ChEBI:9861, ZINC:ZINC000004098464, SureChEMBL:SCHEMBL4743868, MolPort-039-338-328

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Chemical structure information

SMILES:
C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C

InChI:
InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1

InChIKey:
IQGPVLVWUUPQMQ-FVINQWEUSA-N

DeepSMILES:
C[C@H]CccO5)cO)ccc6O))C=O)C=C[C@]6C)CCC=C6C))C

Functional groups:
cC(=O)C=C(C)C(C)=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CCCC2c2cc3c(cc21)CCO3

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CC3OCCC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abeoabietane diterpenoids, Furanoabietane diterpenoids

NP-Likeness score: 2.793

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Chemical structure download