Coagulanolide
PubChem CID: 44562997
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| Compound Synonyms | coagulanolide, UNII-4856Z555HI, 4856Z555HI, 929622-96-8, Ergosta-2,5,24-trien-26-oic acid, 14,15,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (15alpha,17alpha,22R)-, (17S,20S,22R)-14alpha,15alpha,17beta,20beta-tetrahydroxy-1-oxowitha-2,5,24-trienolide, CHEMBL520391, Q27259114, ERGOSTA-2,5,24-TRIEN-26-OIC ACID, 14,15,17,20,22-PENTAHYDROXY-1-OXO-, .DELTA.-LACTONE, (15.ALPHA.,17.ALPHA.,22R)- |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-2-[(1S)-1-hydroxy-1-[(8R,9S,10R,13S,14R,15S,17S)-14,15,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XAEUKOBJPRGERY-VLXOZLMASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.214 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.56 |
| Compound Name | Coagulanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6321510000000012 |
| Inchi | InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)27(33)14-21(30)28(34)19-10-9-17-7-6-8-20(29)25(17,4)18(19)11-12-24(27,28)3/h6,8-9,18-19,21-22,30,32-34H,7,10-14H2,1-5H3/t18-,19+,21-,22+,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)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 - 2. Outgoing r'ship
FOUND_INto/from Withania Sommifera (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference: