Molecule ID: 10767792

IUPAC Name: (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

Description: The molecule is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.

SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O

SELFIES: [C][O][C@H1][C][C][=Branch1][C][=O][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C@H1][C][C][Branch1][C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][Ring1][#Branch2][C][C][C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][C][C@H1][O][C@][Ring1][Ring1][Ring2][Ring1][N][C@H1][Ring2][Ring1][P][O]

InChI: InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 3.4