Summary

IMPPAT Phytochemical identifier: IMPHY009637

Phytochemical name: Tomentonone

Synonymous chemical names:
tomentonone

External chemical identifiers:
CID:132821921, ZINC:ZINC000014768077

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Chemical structure information

SMILES:
CC(=CCC1(CC=C(C)C)C(=O)CCc2c1c(=O)c1c(o2)cc(cc1O)O)C

InChI:
InChI=1S/C23H26O5/c1-13(2)7-9-23(10-8-14(3)4)19(26)6-5-17-21(23)22(27)20-16(25)11-15(24)12-18(20)28-17/h7-8,11-12,24-25H,5-6,9-10H2,1-4H3

InChIKey:
RUATYZIIFOANLT-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC=CC)C))))C=O)CCcc6c=O)cco6)cccc6O)))O))))))))))))))C

Functional groups:
CC(C)=O, CC=C(C)C, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2oc3ccccc3c(=O)c2C1

Scaffold Graph/Node level:
OC1CCC2OC3CCCCC3C(O)C2C1

Scaffold Graph level:
CC1CCC2CC3CCCCC3C(C)C2C1

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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-Likeness score: 1.781

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Chemical structure download