Summary

IMPPAT Phytochemical identifier: IMPHY001580

Phytochemical name: (3R,8S)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one

Synonymous chemical names:
coriandrone b

External chemical identifiers:
CID:15126296, ZINC:ZINC000013408215

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Chemical structure information

SMILES:
COc1cc2C[C@H](C)OC(=O)c2c2c1C[C@@H](O)C(O2)(C)C

InChI:
InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(17)16(2,3)21-14(10)13(9)15(18)20-8/h6,8,12,17H,5,7H2,1-4H3/t8-,12+/m0/s1

InChIKey:
BWHXOOBBSCGLBC-QPUJVOFHSA-N

DeepSMILES:
COcccC[C@H]C)OC=O)c6cc%10C[C@@H]O)CO6)C)C

Functional groups:
CO, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccc3c(c21)OCCC3

Scaffold Graph/Node level:
OC1OCCC2CCC3CCCOC3C21

Scaffold Graph level:
CC1CCCC2CCC3CCCCC3C12

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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: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 2.531

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Chemical structure download