Summary

IMPPAT Phytochemical identifier: IMPHY005859

Phytochemical name: Neohydnocarpin

Synonymous chemical names:
neohydnocarpin

External chemical identifiers:
CID:5487008

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@H]1c2cc(O)c(cc2-c2c([C@H]1CO)c(=O)c1c(o2)cc(cc1O)O)O

InChI:
InChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-12-7-16(29)17(30)8-13(12)25-22(14(21)9-26)24(32)23-18(31)5-11(27)6-20(23)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21-/m0/s1

InChIKey:
MDUXUIQALBEIGB-QKKBWIMNSA-N

DeepSMILES:
COcccccc6O))))[C@H]cccO)ccc6-cc[C@H]%10CO)))c=O)cco6)cccc6O)))O))))))))))O

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)-c1ccccc1C(c1ccccc1)C2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C1CC(C1CCCCC1)C1CCCCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C1CC(C1CCCCC1)C1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP-Likeness score: 1.65

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Chemical structure download