Ambiguine P
PubChem CID: 50905032
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ambiguine P, (12R,15S)-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol, (12R,15S)-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo(13.3.1.05,18.07,17.011,16)nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol, (5aS,8R)-5,5,8,11,11-pentamethyl-8-vinyl-6,7,8,11-tetrahydro-1H-1-azacyclohepta(mno)aceanthrylen-5a(5H)-ol, (5aS,8R)-5,5,8,11,11-pentamethyl-8-vinyl-6,7,8,11-tetrahydro-1H-1-azacyclohepta[mno]aceanthrylen-5a(5H)-ol, CHEBI:213712, DTXSID301333798 |
|---|---|
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12R,15S)-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H29NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIXMOSKWKGHGSQ-LOSJGSFVSA-N |
| Fcsp3 | 0.44 |
| Logs | -6.476 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.492 |
| Compound Name | Ambiguine P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.225 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.664247266666667 |
| Inchi | InChI=1S/C25H29NO/c1-7-24(6)13-14-25(27)20-16(24)11-12-22(2,3)21-19(20)18-15(23(25,4)5)9-8-10-17(18)26-21/h7-12,26-27H,1,13-14H2,2-6H3/t24-,25+/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2(C3=C1C=CC(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)O)C=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients