Taxine B
PubChem CID: 121443
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| Compound Synonyms | Taxine B, 1361-51-9, DTXSID40276247, (10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-3-phenylpropanoate, 1361-50-8, Benzenepropanoic acid, beta-(dimethylamino)-, 5-(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-4-methylene-8-oxo-9,12a,13,13-tetramethyl-6,11,12-trihydroxy-6,10-methanobenzocyclodecen-3-yl ester, CHEBI:134192, (10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) 3-(dimethylamino)-3-phenylpropanoate, (1R,2R,3S,5R,8S,9S,10S)-10-(Acetyloxy)-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo(9.3.1.0,)pentadec-11-en-5-yl (3S)-3-(dimethylamino)-3-phenylpropanoic acid, (1R,2R,3S,5R,8S,9S,10S)-10-(Acetyloxy)-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0,]pentadec-11-en-5-yl (3S)-3-(dimethylamino)-3-phenylpropanoic acid, DTXCID40227572, (2alpha,5alpha,9alpha,10beta)-10-(acetyloxy)-1,2,9-trihydroxy-13-oxotaxa-4(20),11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate, NS00094709, C19989, 831-151-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCC(CC(C)CCC4CCCCC4)C(C)C3CC(C1)C2 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | O=CCCcccccc6))))))NC)C))))OCCCCCC6=C))CO)CO)CC=O)C=CCC%10O))OC=O)C))))C6C)C)))C)))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CC(O)CC(C3)CC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H45NO8 |
| Scaffold Graph Node Bond Level | C=C1C(OC(=O)CCc2ccccc2)CCC2CCC3=CC(=O)CC(C3)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMZFIBDTPOUHMW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6060606060606061 |
| Logs | -3.717 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.535 |
| Synonyms | 10-(Acetyloxy)-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0,]pentadec-11-en-5-yl 3-(dimethylamino)-3-phenylpropanoic acid, 10-(Acetyloxy)-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl 3-(dimethylamino)-3-phenylpropanoic acid, taxine b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)C(C)=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Taxine B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 583.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 583.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 583.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.095190685714287 |
| Inchi | InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3 |
| Smiles | CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Taxanes and derivatives |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all