Summary

IMPPAT Phytochemical identifier: IMPHY000744

Phytochemical name: Crotophorbolone

Synonymous chemical names:
crotophorbolone

External chemical identifiers:
CID:102259583

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@H](C(=C)C)C(=O)C[C@H]([C@@]2(C2[C@@](C1)(O)C(=O)C(=C2)C)O)C

InChI:
InChI=1S/C20H26O5/c1-10(2)17-14-7-13(9-21)8-19(24)16(5-11(3)18(19)23)20(14,25)12(4)6-15(17)22/h5,7,12,14,16-17,21,24-25H,1,6,8-9H2,2-4H3/t12-,14+,16?,17+,19-,20-/m1/s1

InChIKey:
BSVMBYATENQPHV-XFZRQYKWSA-N

DeepSMILES:
OCC=C[C@H][C@H]C=C)C))C=O)C[C@H][C@@]6C[C@@]C%11)O)C=O)C=C5)C)))))O))C

Functional groups:
C=C(C)C, CC(C)=CC, CC(C)=O, CC1=CCCC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(C=CCC3C(=O)C=CC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCCC3C(O)CCC32)C1

Scaffold Graph level:
CC1CCC2C(CCCC3C(C)CCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Daphnane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 2.998

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Chemical structure download