Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016399

Phytochemical name: Lanceolatin A

Synonymous chemical names:
lanceolatin a, Lanceolatin A

External chemical identifiers:
CID:CID_6442389, ChEMBL:CHEMBL2286769, ZINC:ZINC000005167681

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Chemical structure information

SMILES:
COc1ccc2c(c1/C=C/C(O)(C)C)oc(cc2=O)c1ccccc1

InChI:
InChI=1S/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3/b12-11+

InChIKey:
GWHQUBFEZSVTKH-VAWYXSNFSA-N

DeepSMILES:
COcccccc6/C=C/CO)C)C)))))occc6=O)))cccccc6

Functional groups:
cOC, c/C=C/C, CO, coc, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.218

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Chemical structure download