11 Beta-Hydroxywithaferin A
PubChem CID: 56649372
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| Compound Synonyms | 11 Beta-Hydroxywithaferin A, CHEMBL1934455 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDCJNXFCMQFKHJ-VAPFTTHESA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.761 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.519 |
| Compound Name | 11 Beta-Hydroxywithaferin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8387448000000006 |
| Inchi | InChI=1S/C28H38O8/c1-13-8-20(35-25(34)16(13)11-29)14(2)17-4-5-18-15-9-23-28(36-23)22(33)7-6-21(32)27(28,12-30)24(15)19(31)10-26(17,18)3/h6-7,14-15,17-20,22-24,29-31,33H,4-5,8-12H2,1-3H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)CO)O5)O)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients