10-Deacetyltaxol
PubChem CID: 155831
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| Compound Synonyms | 10-Deacetyltaxol, DEACETYLTAXOL, 78432-77-6, 10-Desacetyl Paclitaxel, 10-Deacetylpaclitaxel, 10-deacetyl-paclitaxel, 10-Desacetyltaxol, 10-Desacetylpaclitaxel, B77R96LJLK, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, Deacetyltaxol10-Deacetyltaxol, 10-Deacetyl-7-epitaxol, 10-deacetyl taxol, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphar*,betas*),11alpha,12alpha,12aalpha,12balpha))-, 10-Deacetyl-7-epi-taxol, UNII-B77R96LJLK, DTXSID00999763, NSC656201, ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, 111149-94-1, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-, BKR, MFCD01075780, 10-Deacetyltaxol A, 10-Deacetylpaclitaxel?, 10-Deacetyl Paclitaxel, 10-O-deacetylpaclitaxel, 7-epi-10-deacetyltaxol, 10-Deacetyl-7-epipaclitaxel, 7-epi-10-deacetyl taxol, CHEMBL302324, SCHEMBL13043169, CHEBI:228861, TYLVGQKNNUHXIP-MHHARFCSSA-N, 7-EPI-10-DEACETYL-TAXOL, DTXCID301426733, HY-N1391, s3933, AKOS030242787, CCG-270505, FD21126, 4-(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate, AS-57909, PD088403, PACLITAXEL IMPURITY G [EP IMPURITY], CS-0016811, NS00093883, Q27274453, 10-Deacetylpaclitaxel, 10-Deacetyltaxol, 10-Desacetyltaxol, (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, 630-570-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2)CC(CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Taxane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | CC=O)O[C@@]CO[C@@H]4C[C@@H][C@@][C@@H]8[C@H]OC=O)cccccc6))))))))[C@]O)C[C@H]OC=O)[C@@H][C@H]cccccc6))))))NC=O)cccccc6)))))))))O))))C=CC6C)C))[C@H]C%10=O))O)))C)))))))C))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CC(NC(O)C1CCCCC1)C1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | Q9BUF5 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H49NO13 |
| Scaffold Graph Node Bond Level | O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYLVGQKNNUHXIP-MHHARFCSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.425 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.265 |
| Synonyms | 10-deacetyltaxol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, COC(C)=O, cC(=O)NC, cC(=O)OC |
| Compound Name | 10-Deacetyltaxol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 811.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 811.32 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 811.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.5817249118644074 |
| Inchi | InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all