Taxine A
PubChem CID: 5281829
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| Compound Synonyms | Taxine A, 1361-49-5, ORV5NB1NST, UNII-ORV5NB1NST, NSC 674284, NSC-674284, TAXIN A, NSC674284, TAXINE A [MI], CHEBI:9417, TAXINE A, (-)-, [(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate, C10619, (.ALPHA. R,.BETA. S)-.BETA.-(DIMETHYLAMINO)-.ALPHA.-HYDROXY BENZENEPROPANOIC ACID (1S, 2R, 3E, 5S, 7S, 8S, 10R, 13S)-2,13-BIS(ACETYLOXY)-7,10-DIHYDROXY-8,12,15,15-TETRAMETHYL-9-OXOTRICYCLO(9.3.1.1 4,8)HEXADECA-3,11-DIEN-5-YL ESTER, BENZENEPROPANOIC ACID, .BETA.-(DIMETHYLAMINO)-.ALPHA.-HYDROXY-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-BIS(ACETYLOXY)-7,10-DIHYDROXY-8,12,15,15-TETRAMETHYL-9-OXOTRICYCLO(9.3.1.14,8)HEXADECA-3,11-DIEN-5-YL ESTER, (.ALPHA.R,.BETA.S)-, Benzenepropanoic acid, beta-(dimethylamino)-alpha-hydroxy-, 2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo(9.3.1.1(4,8))hexadeca-3,11-dien-5-yl ester, (1S-(1R*,2S*,3E,5R*-(alphaS*,betaR*),7R*,8R*,10S*,13R*))-, ((1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo(9.3.1.14,8)hexadeca-3,11-dienyl) (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate, (1R,2R,5S,7S,8S,10R,13S)-2,13-Bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo(9.3.1.1,)hexadeca-3,11-dien-5-yl (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoic acid, (1R,2R,5S,7S,8S,10R,13S)-2,13-Bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1,]hexadeca-3,11-dien-5-yl (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoic acid, BENZENEPROPANOIC ACID, BETA-(DIMETHYLAMINO)-ALPHA-HYDROXY-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-BIS(ACETYLOXY)-7,10-DIHYDROXY-8,12,15,15-TETRAMETHYL-9-OXOTRICYCLO(9.3.1.14,8)HEXADECA-3,11-DIEN-5-YL ESTER, (ALPHAR,BETAS)-, Benzenepropanoic acid, beta-(dimethylamino)-alpha-hydroxy-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, (alphaR,betaS)-, CHEMBL1983334, DTXSID201098349, 2,13-Bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1~4,8~]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate, AO-257/21225009, Q27108385, (ALPHA R,BETA S)-BETA-(DIMETHYLAMINO)-ALPHA-HYDROXY BENZENEPROPANOIC ACID (1S, 2R, 3E, 5S, 7S, 8S, 10R, 13S)-2,13-BIS(ACETYLOXY)-7,10-DIHYDROXY-8,12,15,15-TETRAMETHYL-9-OXOTRICYCLO(9.3.1.1 4,8)HEXADECA-3,11-DIEN-5-YL ESTER, Benzenepropanoic acid, I(2)-(dimethylamino)-I+/--hydroxy-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, (I+/-R,I(2)S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CC1CCC1CCCC(C1)CC2C |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H]/C=CC[C@@]C)[C@H]C[C@@H]6OC=O)[C@@H][C@H]cccccc6))))))NC)C)))O))))))O))C=O)[C@@H]C=C[C@H]C[C@@H]%12C6C)C))))OC=O)C))))C)))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2CC1CCC1CCCC(C1)CC2O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H47NO10 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OC1CCC2CC1=CCC1CCC=C(CC2=O)C1 |
| Inchi Key | KOTXAHKUCAQPQA-MCBQMXOVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | taxine a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=CC, CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CN(C)C, CO, COC(C)=O |
| Compound Name | Taxine A |
| Exact Mass | 641.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 641.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 641.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11738401