Axillaridine A
PubChem CID: 3004425
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| Compound Synonyms | Axillaridine A, 128255-16-3, (+)-Axillaridine A, CHEMBL335133, N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide, Benzamide, N-[(5alpha,20S)-20-(dimethylamino)-4-oxopregn-2-en-3-yl]-, NSC652122, HY-N2912, BDBM50135147, AKOS040761391, DA-61345, FS-10284, CS-0023513, N-(20-(Dimethylamino)-4-oxopregn-2-en-3-yl)benzamide, 14-(1-dimethylaminoethyl)-2,15-dimethyl-6-oxo-5-phenylcarboxamido-(1S,7R,10S,11S,15S)-tetracyclo[8.7.0.02,7.011,15]heptadec-4-ene, N-[(1S,3AS,3BS,5AR,9AR,9BS,11AS)-1-[(1S)-1-(DIMETHYLAMINO)ETHYL]-9A,11A-DIMETHYL-6-OXO-1H,2H,3H,3AH,3BH,4H,5H,5AH,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-YL]BENZAMIDE, N-[(5,20S)-20-(Dimethylamino)-4-oxopregn-2-en-3-yl]benzamide, Pregnane, benzamide deriv., (+)-Axillaridine A, N-[(5R,8S,9S,10R,13S,14S,17S)-17-((S)-1-Dimethylamino-ethyl)-10,13-dimethyl-4-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-benzamide |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P04058, P06276, P22303, Q9UBM7 |
| Iupac Name | N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide |
| Prediction Hob | 0.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 6.6 |
| Molecular Formula | C30H42N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMAOKPMWBVUQPK-IWDJEAQTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.038 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.448 |
| Compound Name | Axillaridine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.325 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.07969183529412 |
| Inchi | InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC(=O)C5=CC=CC=C5)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all