(1'beta)-10,11-Dimethoxytubulosan-8'-ol
PubChem CID: 165327
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| Compound Synonyms | 5610-39-9, DTXSID00971483, (1'beta)-10,11-Dimethoxytubulosan-8'-ol, 10,11-Dimethoxytubulosan-8'-ol (1'beta)-, Tubulosan-8'-ol, 10,11-dimethoxy-, (1'beta)-, CHEMBL4650895, CCG-36059, CCG-37743 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 3.0 |
| 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))O))))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H37N3O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 |
| Inchi Key | JRVWIILYWSBUMC-CMWZJFIZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isotubulosine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC, c[nH]c |
| Compound Name | (1'beta)-10,11-Dimethoxytubulosan-8'-ol |
| Exact Mass | 475.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 475.283 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 475.6 |
| 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 |
| Inchi | InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,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=C(N5)C=CC(=C6)O)OC)OC |
| 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:Reference:ISBN:9788172361150