Summary

IMPPAT Phytochemical identifier: IMPHY002510

Phytochemical name: nectandrin A

Synonymous chemical names:
nectandrin a

External chemical identifiers:
CID:13939326, ChEMBL:CHEMBL444025, ZINC:ZINC000033832943, SureChEMBL:SCHEMBL893331

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Chemical structure information

SMILES:
COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13+,20-,21+/m0/s1

InChIKey:
YPQNDHHCUQGPFN-WVGOSAFVSA-N

DeepSMILES:
COcccccc6OC)))))[C@@H]O[C@@H][C@H][C@H]5C))C))cccccc6)OC)))O

Functional groups:
COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC(c3ccccc3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC(C3CCCCC3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCCC3)C2)CC1

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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: Furanoid lignans

NP-Likeness score: 0.967

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Chemical structure download