Mauritine A
PubChem CID: 11353668
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| Compound Synonyms | Mauritine A, CHEBI:69167, CHEMBL1927951, DTXSID701098168, 38478-72-7, Q27137507, (2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide, Propanamide, 2-(dimethylamino)-N-[(1S)-2-methyl-1-[[(3aS,13S,15aS)-3,3a,11,12,13,14,15,15a-octahydro-12,15-dioxo-13-(phenylmethyl)-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]propyl]-, (2S)- |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P28845, P50172 |
| Iupac Name | (2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C32H41N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGCOHPMZUTVUAD-NHFZPNTRSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.042 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.593 |
| Compound Name | Mauritine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.311 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 575.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.116830571428572 |
| Inchi | InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1 |
| Smiles | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all