Deoxytubulosine
PubChem CID: 165003
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| Compound Synonyms | Deoxytubulosine, 10,11-Dimethoxytubulosan, 2632-30-6, Tubulosan, 10,11-dimethoxy-, (2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine, C11817, 2H-Benzo[a]quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-, (2S,3R,11bS)-, AC1L4VWR, AC1Q56PD, CHEBI:4433, CHEMBL4212545, DTXSID10949173, Q27106381 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12 |
| Np Classifier Class | Carboline alkaloids, Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H37N3O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVJZNOIWPGXYKM-LXFCCGDJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5172413793103449 |
| Logs | -3.346 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.383 |
| Synonyms | deoxytubulosine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cOC, c[nH]c |
| Compound Name | Deoxytubulosine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 459.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.289 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 459.6 |
| 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 | -5.811001388235295 |
| Inchi | InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all