Summary

IMPPAT Phytochemical identifier: IMPHY004733

Phytochemical name: Tomentolide A

Synonymous chemical names:
tomentolide a

External chemical identifiers:
CID:44257541, ZINC:ZINC000014768068

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Chemical structure information

SMILES:
C[C@@H]1Oc2c(C(=O)[C@@H]1C)c1OC(C)(C)C=Cc1c1c2c(cc(=O)o1)c1ccccc1

InChI:
InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1

InChIKey:
JCKXVEVCXNXGQW-KGLIPLIRSA-N

DeepSMILES:
C[C@@H]OccC=O)[C@@H]6C)))cOCC)C)C=Cc6cc%10ccc=O)o6)))cccccc6

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)cc(-c4ccccc4)c23)C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(O1)C1CCCOC1C1C(O)CCOC12

Scaffold Graph level:
CC1CC(C2CCCCC2)C2C(C1)C1CCCCC1C1C(C)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 2.058

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Chemical structure download