Summary

IMPPAT Phytochemical identifier: IMPHY000206

Phytochemical name: Pterocarpdiolone

Synonymous chemical names:
pterocarpdiolone

External chemical identifiers:
CID:102090423, ZINC:ZINC000015207847

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Chemical structure information

SMILES:
O=C1C[C@@](C)(O)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(O)(C)C

InChI:
InChI=1S/C15H26O3/c1-13(2,17)10-5-6-14(3)8-11(16)9-15(4,18)12(14)7-10/h10,12,17-18H,5-9H2,1-4H3/t10-,12-,14+,15-/m1/s1

InChIKey:
NBAJBZOIIQJWIG-WAZAZEMKSA-N

DeepSMILES:
O=CC[C@@]C)O)[C@H][C@@]C6)C)CC[C@H]C6)CO)C)C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.636

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Chemical structure download