Vaganine D
PubChem CID: 10051046
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| Compound Synonyms | VAGANINE D, CHEMBL460447, SCHEMBL15861466, BDBM50242345, [(20S)-20-(N,N-dimethylamino)-3 beta-(senecioylamino)-5 alpha-pregn-16-en-4 beta-yl acetate] |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | [(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H48N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYWAOYCXRQDRLP-ULERWODGSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.765 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.727 |
| Compound Name | Vaganine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.366 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.430895000000002 |
| Inchi | InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4OC(=O)C)NC(=O)C=C(C)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all