Withacoagulin I
PubChem CID: 71720665
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| Compound Synonyms | Withacoagulin I, (2R)-2-((1S)-1-((8R,9S,10R,13S,14S,17R)-14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta(a)phenanthren-17-yl)-1-hydroxyethyl)-4,5-dimethyl-2,3-dihydropyran-6-one, (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14S,17R)-14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, CHEMBL2333673 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14S,17R)-14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYSIDFWCYWFQMQ-IMANIDBLSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.372 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.849 |
| Compound Name | Withacoagulin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.099957200000002 |
| Inchi | InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31-33H,8,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[C@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)CC=C5)C)C)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Coagulans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all