Funtumine
PubChem CID: 101702
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| Compound Synonyms | Funtumine, 474-45-3, 3alpha-Amino-5alpha-pregnan-20-one, Funtumine base, EINECS 207-483-9, 3a-amino-5a-pregnan-20-one, 3-alpha-Amino-5-alpha-pregnan-20-one, 3-alpha-Amino-20-oxo-5-alpha-pregnane, UNII-29N9T471HT, FUNTUMIN, 29N9T471HT, FUNTUMINE [MI], 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, FUNTUMINE, (+)-, 5-alpha-Pregnan-20-one, 3-alpha-amino-, CHEBI:5193, DTXSID90878598, Pregnan-20-one, 3-amino-, (3-alpha,5-alpha)-, (3.ALPHA.,5.ALPHA.)-3-AMINOPREGNAN-20-ONE, PREGNAN-20-ONE, 3-AMINO-, (3.ALPHA.,5.ALPHA.)-, 1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethanone, SCHEMBL4998838, CHEMBL2322569, DTXCID601016642, AKOS015994774, MD-0229, NS00042883, (3ALPHA,5ALPHA)-3-AMINOPREGNAN-20-ONE, Q27106686, Pregnan-20-one, 3-amino-, (3-alpha,5-alpha)-(9CI), PREGNAN-20-ONE, 3-AMINO-, (3ALPHA,5ALPHA)-, 207-483-9 |
|---|---|
| Topological Polar Surface Area | 43.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H35NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | POWBIOMTXFDIOP-SYBPFIFISA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.018 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.445 |
| Compound Name | Funtumine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 317.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.653155000000001 |
| Inchi | InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diplospora Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Funtumia Elastica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leucas Volkensii (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prostanthera Prunelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all