Summary

IMPPAT Phytochemical identifier: IMPHY004935

Phytochemical name: Tomentolide B

Synonymous chemical names:
tomentolide b

External chemical identifiers:
CID:5321974

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Chemical structure information

SMILES:
CCCc1cc(=O)oc2c1c1OC(C)C(C(=O)c1c1c2C=CC(O1)(C)C)C

InChI:
InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-19-14-8-9-22(4,5)27-20(14)17-18(24)11(2)12(3)25-21(17)16(13)19/h8-12H,6-7H2,1-5H3

InChIKey:
QOFDITUHNAYYJC-UHFFFAOYSA-N

DeepSMILES:
CCCccc=O)occ6cOCC)CC=O)c6cc%10C=CCO6)C)C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2c1c1c(c3oc(=O)ccc23)C=CCO1

Scaffold Graph/Node level:
OC1CCC2C(O1)C1CCCOC1C1C(O)CCOC21

Scaffold Graph level:
CC1CCC2C(C1)C1CCCCC1C1C(C)CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.299

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Chemical structure download