O-Methyltubulosine
PubChem CID: 280145
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| Compound Synonyms | O-Methyltubulosine, 5263-31-0, (-)-O-Methyltubulosine, Tubulosine, O-methyl-, Tubulosan, 8',10,11-trimethoxy-, NSC-131548, EC2567JY2T, METHYLTUBULOSINE, NSC 131548, UNII-EC2567JY2T, NZ-72, (2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-6-methoxy-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, (2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2-(((1R)-2,3,4,9-TETRAHYDRO-6-METHOXY-1H-PYRIDO(3,4-B)INDOL-1-YL)METHYL)-2H-BENZO(A)QUINOLIZINE, 2H-BENZO(A)QUINOLIZINE, 3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2-(((1R)-2,3,4,9-TETRAHYDRO-6-METHOXY-1H-PYRIDO(3,4-B)INDOL-1-YL)METHYL)-, (2S,3R,11BS)-, TUBULOSINE, O-METHYL, Tubulosan,10,11-trimethoxy-, NSC131548, Tubulosan, 8',10,11-trimethoxy-(9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.8 |
| 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 | COcccccc6)cCCN[C@@H]c6[nH]9))C[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-6-methoxy-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 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H39N3O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 |
| Inchi Key | YQCYWTNBMKOEPG-CWYCPHMGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | dimethyltubulosine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cOC, c[nH]c |
| Compound Name | O-Methyltubulosine |
| Exact Mass | 489.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.299 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 489.6 |
| 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/C30H39N3O3/c1-5-18-17-33-11-9-19-14-28(35-3)29(36-4)16-23(19)27(33)13-20(18)12-26-30-22(8-10-31-26)24-15-21(34-2)6-7-25(24)32-30/h6-7,14-16,18,20,26-27,31-32H,5,8-13,17H2,1-4H3/t18-,20-,26+,27-/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)OC)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:9788171360536