Summary

IMPPAT Phytochemical identifier: IMPHY002062

Phytochemical name: Daturaolone

Synonymous chemical names:
daturanolone, daturaolone

External chemical identifiers:
CID:122859, ChEMBL:CHEMBL2005473, ZINC:ZINC000005762327, MolPort-039-338-445

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Chemical structure information

SMILES:
O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C

InChI:
InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21+,22+,24-,27+,28+,29+,30+/m0/s1

InChIKey:
YCTXVPCDHZMBHX-QCDSSADQSA-N

DeepSMILES:
O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)C=O)CC6)))))C))CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.485

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Chemical structure download