Summary

IMPPAT Phytochemical identifier: IMPHY003722

Phytochemical name: jatropholone B

Synonymous chemical names:
jatropholone b, jatropholones b

External chemical identifiers:
CID:46881275, ChEMBL:CHEMBL1087305, ZINC:ZINC000031759241

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Chemical structure information

SMILES:
C[C@@H]1Cc2c(C1=O)c1C(=C)CC[C@@H]3[C@H](c1c(c2O)C)C3(C)C

InChI:
InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m1/s1

InChIKey:
BMHPRIPRPDSKRK-OMXAPOSASA-N

DeepSMILES:
C[C@@H]CccC5=O))cC=C)CC[C@@H][C@H]c7cc%11O))C)))C3C)C

Functional groups:
cC(=C)C, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2c2ccc3c(c21)C(=O)CC3

Scaffold Graph/Node level:
CC1CCC2CC2C2CCC3CCC(O)C3C12

Scaffold Graph level:
CC1CCC2CCC3C4CC4CCC(C)C3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Jatropholane diterpenoids

NP-Likeness score: 2.508

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Chemical structure download