Summary

IMPPAT Phytochemical identifier: IMPHY013921

Phytochemical name: Cadensin D

Synonymous chemical names:
hypericorin

External chemical identifiers:
CID:190366, ZINC:ZINC000013381016

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Chemical structure information

SMILES:
OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc2ccccc2c1=O

InChI:
InChI=1S/C25H22O9/c1-29-16-8-12(9-17(30-2)21(16)28)22-19(11-26)33-25-23-14(10-18(31-3)24(25)34-22)20(27)13-6-4-5-7-15(13)32-23/h4-10,19,22,26,28H,11H2,1-3H3/t19-,22-/m1/s1

InChIKey:
MIKIHCHUGBZLHD-DENIHFKCSA-N

DeepSMILES:
OC[C@H]OccO[C@@H]6cccOC))ccc6)OC)))O)))))))cOC))ccc6occcccc6c%10=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c3c(ccc12)OC(c1ccccc1)CO3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C1CCC1OC(C3CCCCC3)COC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCC(C4CCCCC4)CC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxanes

ClassyFire Subclass: Phenylbenzodioxanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.452

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Chemical structure download