Withalongolide K
PubChem CID: 56926207
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| Compound Synonyms | Withalongolide K, CHEBI:69115, Withalongolidesaponin, CHEMBL1934463, DTXSID801106677, Q27137456, 28-O-beta-D-glucopyranosyl-1,6alpha-dihydroxy-19-norwitha-1,3,5(10),24-tetraenolide, [(2R)-2-{(1S)-1-[(6alpha,17beta)-1,6-dihydroxyestra-1,3,5(10)-trien-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside, 1350448-52-0, 19-Norergosta-1,3,5(10),24-tetraen-26-oic acid, 28-(I(2)-D-glucopyranosyloxy)-1,6,22-trihydroxy-, I -lactone, (6I+/-,22R)- |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2-[(1S)-1-[(6S,8S,9S,13S,14S,17R)-1,6-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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 | 2.8 |
| Molecular Formula | C33H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYYMGJGFQVRKJA-RMHZGSCISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.152 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.928 |
| Compound Name | Withalongolide K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.048126013953492 |
| Inchi | InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+,32+,33+/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]3C[C@@H](C5=C4C(=CC=C5)O)O)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