Summary

IMPPAT Phytochemical identifier: IMPHY013616

Phytochemical name: Japodagrone

Synonymous chemical names:
japodagrone

External chemical identifiers:
CID:101437129

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Chemical structure information

SMILES:
C[C@H]1CCC(C)(C)[C@@H]2CC[C@](/C=C/3[C@](C1=O)(O)C=C(C3=O)C)(O2)C

InChI:
InChI=1S/C20H28O4/c1-12-6-8-18(3,4)15-7-9-19(5,24-15)11-14-16(21)13(2)10-20(14,23)17(12)22/h10-12,15,23H,6-9H2,1-5H3/b14-11-/t12-,15-,19+,20+/m0/s1

InChIKey:
DIFCOVWODQVBLT-BESYKYKSSA-N

DeepSMILES:
C[C@H]CCCC)C)[C@@H]CC[C@]/C=C[C@]C%12=O))O)C=CC5=O))C))))))O5)C

Functional groups:
CC(C)=O, CC1=CC/C(=CC)C1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=O)CCCCC3CCC(C=C12)O3

Scaffold Graph/Node level:
OC1CCCCC2CCC(CC3C(O)CCC13)O2

Scaffold Graph level:
CC1CCCCC2CCC(C2)CC2C(C)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxolanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 2.191

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Chemical structure download