Summary

IMPPAT Phytochemical identifier: IMPHY001593

Phytochemical name: (2S,7S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3,6,7-tetrahydrofuro[3,2-h]isochromen-9-one

Synonymous chemical names:
coriandrone a

External chemical identifiers:
CID:15126295, ZINC:ZINC000013408199

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Chemical structure information

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

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

InChIKey:
QBALHQFWXZYTDM-UFBFGSQYSA-N

DeepSMILES:
COcccC[C@H]C)OC=O)c6cc%10C[C@H]O5)CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccc3c(c21)OCC3

Scaffold Graph/Node level:
OC1OCCC2CCC3CCOC3C21

Scaffold Graph level:
CC1CCCC2CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 2.372

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Chemical structure download