Withalongolide J
PubChem CID: 56926206
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| Compound Synonyms | Withalongolide J, CHEBI:69114, CHEMBL1934462, DTXSID201110191, Q27137455, 28-O-beta-D-glucopyranosyl-1alpha,3beta,19-trihydroxywitha-5,24-dienolide, (22R)-1alpha,3beta,19-trihydroxy-26-oxo-22,26-epoxyergosta-5,24-dien-28-yl beta-D-glucopyranoside, 1350448-51-9, Ergosta-5,24-dien-26-oic acid, 28-(I(2)-D-glucopyranosyloxy)-1,3,19,22-tetrahydroxy-, I -lactone, (1I+/-,3I(2),22R)- |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C34H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDYYLQIQTRWVFW-ILJUDCBVSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -3.523 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.139 |
| Compound Name | Withalongolide J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 636.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.529329800000004 |
| Inchi | InChI=1S/C34H52O11/c1-16-18(14-43-32-30(41)29(40)28(39)26(13-35)45-32)10-25(44-31(16)42)17(2)22-6-7-23-21-5-4-19-11-20(37)12-27(38)34(19,15-36)24(21)8-9-33(22,23)3/h4,17,20-30,32,35-41H,5-15H2,1-3H3/t17-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1 |
| Smiles | CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)CO)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| 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;npass_chem_all