Summary

IMPPAT Phytochemical identifier: IMPHY006056

Phytochemical name: (-)-alpha-Conidendrin

Synonymous chemical names:
conidendrin

External chemical identifiers:
CID:72506, ZINC:ZINC000001628618, SureChEMBL:SCHEMBL13505892

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Chemical structure information

SMILES:
COc1cc2C[C@H]3C(=O)OC[C@H]3[C@@H](c2cc1O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1

InChIKey:
CAYMSCGTKZIVTN-PJIJBLCYSA-N

DeepSMILES:
COcccC[C@H]C=O)OC[C@H]5[C@@H]c9cc%13O))))cccccc6)OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C1Cc1ccccc1C2c1ccccc1

Scaffold Graph/Node level:
OC1OCC2C1CC1CCCCC1C2C1CCCCC1

Scaffold Graph level:
CC1CCC2C1CC1CCCCC1C2C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.716

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Chemical structure download