Tubulosine
PubChem CID: 72341
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| Compound Synonyms | Tubulosine, Tubulosan-8'-ol, 10,11-dimethoxy-, 2632-29-3, Marckine, CHEBI:9775, 10,11-Dimethoxytubulosan-8'-ol, 10,11-Dimethoxytubulosanol, 112A6Z7SN5, (-)-TUBULOSINE, NSC 131547, NSC-131547, UNII-112A6Z7SN5, NSC131547, (1R)-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, (1R)-1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-6-OL, (1R)-1-[[(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol, (1R)-1-[[(2S,3R,11bS)-3-Ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol, 1H-PYRIDO(3,4-B)INDOL-6-OL, 1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-2,3,4,9-TETRAHYDRO-, (1R)-, 1H-PYRIDO(3,4-B)INDOL-6-OL, 1-((3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-2,3,4,9-TETRAHYDRO-, (2S-(2.ALPHA.(S*),3.BETA.,11B.BETA.))-, DTXSID00971483, (1R)-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, 1H-Pyrido[3,4-b]indol-6-ol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-, (1R)-, Tubulosine (8CI), NCIStruc1_001471, NCIStruc2_001820, CHEMBL518568, SCHEMBL1920742, Tubulosan-8'-ol,11-dimethoxy-, DTXCID701398996, DTXSID701100319, 5610-39-9, BDBM50480281, NCI131547, NCI60_000694, Tubulosan-8'-ol, 10,11-dimethoxy-(9CI), C09248, SR-02000000201-1, Q27108491, 1H-PYRIDO(3,4-B)INDOL-6-OL, 1-((3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-2,3,4,9-TETRAHYDRO-, (2S-(2ALPHA(S*),3BETA,11BBETA))-, 1H-Pyrido[3, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro- 9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]- 2,3,4,9-tetrahydro-, (1R)- |
|---|---|
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., Q72547, P29597, P53778 |
| Iupac Name | (1R)-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 |
| Prediction Hob | 0.0 |
| 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 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRVWIILYWSBUMC-PRUVNFMMSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5172413793103449 |
| Logs | -2.731 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.112 |
| Synonyms | marckine, tubulosine, tubulosine (al 64) |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC, c[nH]c |
| Compound Name | Tubulosine |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -5.680367457142857 |
| 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 |
| 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 Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all