| Phytochemical Name : Withaferin A |
| PCNDIDW0010 |
| Pubchem CID : 265237 |
| Molecular formula: C28H38O6 |
| Canonical SMILES : CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO |
Synonymes : Withaferin A|5119-48-2|Ashwagandha|Withaferine A|NSC-101088|NSC 273757|WITHAFERIN DERIV JPR, IOWA U. COMPOUND|NSC101088|UNII-L6DO3QW4K5|BRN 1335150|L6DO3QW4K5|CHEBI:69120|C28H38O6|NSC-273757|4beta,27-dihydroxy-1-oxo-5beta,6beta-epoxywitha-2,24-dienolide|(1S,2R,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]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one|(6S,7R,9R)-6-Hydroxy-15-[(2R,3R)-3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one|5-19-06-00604 (Beilstein Handbook Reference)|(4beta,5beta,6beta,22R)-4,27-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione|(4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone|5-beta-Ergosta-2,24-dien-26-oic acid, 5,6-beta-epoxy-4-beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-|5beta-Ergosta-2,24-dien-26-oic acid, 5,6beta-epoxy-4beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-|Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, gamma-lactone, (4bta,5beta,6beta,22R)-|5.beta.-Ergosta-2, 5,6.beta.-epoxy-4.beta.,22,27-trihydroxy-1-oxo-, .delta.-lactone, (20S,22R)-|Ergosta-2, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, .delta.-lactone, (4.beta.,5.beta.,6.beta.,22R)-|NSC 101088|D0V3PN|WITHAFERIN A [MI]|MLS006010687|SCHEMBL157208|CHEMBL517080|Withaferin A, analytical standard|Withaferin A, >=95% (HPLC)|5.beta.-Ergosta-2,24-dien-26-oic acid, 5,6.beta.-epoxy-4.beta.,22,27-trihydroxy-1-oxo-, .delta.-lactone, (20S,22R)-|Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, .delta.-lactone, (4.beta.,5.beta.,6.beta.,22R)-|HY-N2065|MFCD10687098|NSC273757|s8587|5,6-epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dienoic acid delta-lactone|AKOS040758787|CS-O-14315|NCGC00180796-02|(4 beta,5 beta,6 beta,22R)-5,6-epoxy-4,22,27-trihydroxy-1-oxoergosta- 2,24-dien-26-oic acid, delta-lactone|AS-77575|LS-64535|NCI60_000031|SMR004701668|CS-0018562|Withaferin A 100 microg/mL in Acetonitrile|C08841|A871350|HSF-1 inhibitor (melanoma), University of Kansas|A1-06845|Q6606395|BRD-K88378636-001-01-0|Heat shock factor 1 inhibitor (melanoma), University of Kansas|WLN: T3 F5 E666 1A R AXO OV PU CH&TTTTJ J1 N1 RQ IY1&- FT6OV CUTJ C1Q D1|(4-beta,5-beta,6-beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone|(4.BETA.,5.BETA.,6.BETA.,22R)-4,27-DIHYDROXY-5,6:22,26-DIEPOXYERGOSTA-2,24-DIENE-1,26-DIONE|(4S,4aR,5aR,6aS,6bS,9R,9aS,11aS,11bR)-4-hydroxy-9-((S)-1-((R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one|Ergosta-2,24-dien-26-oicacid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)-|NCGC00180796-02_C28H38O6_(4beta,5beta,6beta,22R)-4,27-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 3.390 |
| Log Po/w (XLOGP3) : 3.830 |
| Log Po/w (WLOGP) : 3.350 |
| Log Po/w (MLOGP) : 2.750 |
| Log Po/w (SILICOS-IT) : 3.930 |
| Consensus Log Po/w : 3.450 |

