Summary

IMPPAT Phytochemical identifier: IMPHY014037

Phytochemical name: 1,14-Dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,15,18-hexaen-17-one

Synonymous chemical names:
hydroxytuberosone

External chemical identifiers:
CID:4302704

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Chemical structure information

SMILES:
O=C1C=CC2(C(=C1)OCC1(C2Oc2c1cc1c(c2)OC(C=C1)(C)C)O)O

InChI:
InChI=1S/C20H18O6/c1-18(2)5-3-11-7-13-15(9-14(11)26-18)25-17-19(22)6-4-12(21)8-16(19)24-10-20(13,17)23/h3-9,17,22-23H,10H2,1-2H3

InChIKey:
PDSPTIAGLVOKKO-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCC=C6)OCCC6Occ5cccc6)OCC=C6))C)C))))))))))O)))))O

Functional groups:
CO, COC1=CC(=O)C=CC1, cC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)OCC1c3cc4c(cc3OC21)OCC=C4

Scaffold Graph/Node level:
OC1CCC2C(C1)OCC1C3CC4CCCOC4CC3OC21

Scaffold Graph level:
CC1CCC2C(CCC3C4CC5CCCCC5CC4CC23)C1

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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: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.639

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Chemical structure download