Teinemine
PubChem CID: 53477542
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| Compound Synonyms | Teinemine, Deacetylmuldame, 65027-01-2, Deacetylmuldamine, BRN 4357215, DTXSID80215357, (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol, 16,28-Secosolanid-5-ene-3,16-diol, (3-beta,16-alpha,22-alpha)-, (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-((1S)-1-((2S,5S)-5-methylpiperidin-2-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,16-diol, (22S)-16,28-Secosolanid-5-ene-3beta,16alpha-diol, DTXCID80137848, CHEBI:193224, AKOS040754150 |
|---|---|
| Topological Polar Surface Area | 52.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H45NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRRHFODGOMSPEE-IXCDTRSDSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.769 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.53 |
| Compound Name | Teinemine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 415.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5359044000000015 |
| Inchi | InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24+,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients