Sarcovagine C
PubChem CID: 25033601
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| Compound Synonyms | sarcovagine C, CHEMBL504924, ((3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-((1S)-1-(methylamino)ethyl)-3-(((E)-2-methylbut-2-enoyl)amino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-4-yl) acetate, (2E)-N-((1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-((1S)-1-(dimethylamino)ethyl)-2,15-dimethyltetracyclo(8.7.0.0,.0,)heptadecan-5-yl)-2-methylbut-2-enimidate, (2E)-N-[(1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]-2-methylbut-2-enimidate, [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate, BDBM50272555 |
|---|---|
| Topological Polar Surface Area | 67.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P22303, P06276 |
| Iupac Name | [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT204, NPT439 |
| Xlogp | 6.0 |
| Molecular Formula | C29H48N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGVUURLOQKRQKQ-ZLTQYVKSSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.537 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.769 |
| Compound Name | Sarcovagine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.366 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.387926800000002 |
| Inchi | InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)NC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all