Withalongolide N
PubChem CID: 56926295
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| Compound Synonyms | Withalongolide N, CHEBI:69118, CHEMBL1934466, DTXSID201108156, Q27137459, 28-O-beta-D-glucopyranosyl-3alpha-hydroxy-6-oxo-19-norwitha-5(10),24-dienolide, [(2R)-2-{(1S)-1-[(3alpha,17beta)-3-hydroxy-6-oxoestr-5(10)-en-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside, 1350448-55-3, 19-Norergosta-5(10),24-dien-26-oic acid, 28-(I(2)-D-glucopyranosyloxy)-3,22-dihydroxy-6-oxo-, I -lactone, (3I+/-,22R)- |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2-[(1S)-1-[(3R,8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6-oxo-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 | 1.8 |
| Molecular Formula | C33H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCUKFNAJZUUBSQ-HCGFFNIQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.394 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.455 |
| Compound Name | Withalongolide N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.339969400000004 |
| Inchi | InChI=1S/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,18+,20+,21+,23+,24-,26+,27+,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]3CC(=O)C5=C4CC[C@H](C5)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