Pubescine
PubChem CID: 72313
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| Compound Synonyms | Pubescine, Raubasinine, Raubasinin, 482-96-2, Reserpinine (C22 alkaloid), TP250R6K5B, NSC15624, Cinchovatine (VAN), NSC-15624, Methyl (4S,4aS,13bS,14aS)-11-methoxy-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate, MLS002638438, Reserpinine (Aricine), UNII-TP250R6K5B, SCHEMBL1654918, CHEMBL1329821, BDBM65524, DTXSID80275719, 11-METHOXYTETRAHYDROALSTONINE, Reserpinine (Raubasinine, Pubescine), STL564613, AKOS003672766, CCG-103083, NCGC00160192-01, NS00094811, AH-214/21197002, Q2145567, methyl (19alpha,20alpha)-11-methoxy-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate, Oxayohimban-16-carboxylic acid, 16,17-didehydro-11-methoxy-19-methyl-, methyl ester, (19.alpha.,20.alpha.)-, Oxayohimban-16-carboxylic acid, 16,17-didehydro-11-methoxy-19-methyl-, methyl ester, (19alpha,20alpha)-, Oxayohimban-16-carboxylic acid,17-didehydro-11-methoxy-19-methyl-, methyl ester, (19.alpha.,20.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCN[C@H]6C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q03164, B2RXH2, P10636, P00352, O97447, P28482, Q13951, P11473 |
| Iupac Name | methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT48, NPT51, NPT94, NPT282 |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXEMQEGRZWUKJS-RURTYGRKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.158 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.389 |
| Synonyms | (-)-aricine, pubescine, pubescine(4,6-dien-3-oxo-n-demethylconanine) |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cOC, c[nH]c |
| Compound Name | Pubescine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.964709142857144 |
| Inchi | InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brugmansia Arborea (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Source_db:npass_chem_all