Coagulin L
PubChem CID: 10508451
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| Compound Synonyms | Coagulin L, 42EZK9ND5H, UNII-42EZK9ND5H, 216164-64-6, Ergosta-5,24-dien-26-oic acid, 3-(beta-D-glucopyranosyloxy)-14,17,20,22-tetrahydroxy-1-oxo-, .delata.-lactone, (3beta,17alpha,22R)-, (2R)-2-((1S)-1-((3R,8R,9S,10R,13S,14R,17S)-14,17-DIHYDROXY-10,13-DIMETHYL-1-OXO-3-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY-2,3,4,7,8,9,11,12,15,16-DECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)-1-HYDROXYETHYL)-4,5-DIMETHYL-2,3-DIHYDROPYRAN-6-ONE, CHEMBL501881, ERGOSTA-5,24-DIEN-26-OIC ACID, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-14,17,20,22-TETRAHYDROXY-1-OXO-, .DELATA.-LACTONE, (3.BETA.,17.ALPHA.,22R)- |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C34H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYYXVJIFABSJBU-MJJWKRKWSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.548 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.221 |
| Compound Name | Coagulin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3179244000000043 |
| Inchi | InChI=1S/C34H50O12/c1-16-12-24(46-28(40)17(16)2)32(5,41)34(43)11-10-33(42)21-7-6-18-13-19(44-29-27(39)26(38)25(37)22(15-35)45-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41-43H,7-15H2,1-5H3/t19-,20+,21-,22-,24-,25-,26+,27-,29-,30+,31+,32+,33-,34+/m1/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)C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O)O)C |
| Nring | 6.0 |
| 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: