10-Desacetylbaccatin III
PubChem CID: 125001
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| Compound Synonyms | MLS002702103, NSC251677, 10-Deacetyl baccatin III, 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-,[2aR-(2aa,4b,4aa,6b,9a,11a,12a,12aa,12ba)]-, 10-Desacetylbaccatin III, 92999-93-4, 10-DAB III, Tetrol fr. Taxus Brevifolia, SCHEMBL432541, 10-DAB, CHEMBL1713307, YWLXLRUDGLRYDR-UHFFFAOYSA-N, BCP07070, BCP29274, XGA01816, STL565984, AKOS015895539, AKOS024288610, AC-8253, LS-15262, NCI60_002012, PD013811, SMR001565671, 10-Deacetyl pound>>7-epi-10-DAB pound>>Docetaxel 7-Epi-DAB-Impurity, 10-Deacetylbaccatin, 10-Deacetylbaccatin III, 10-Deacetylbaccatin-III, 4-(acetyloxy)-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P84022, O75496, Q9HC16, Q9NUW8, O75874, n.a. |
| Iupac Name | (4-acetyloxy-1,9,12,15-tetrahydroxy-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 |
| Class | Prenol lipids |
| Xlogp | 0.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWLXLRUDGLRYDR-UHFFFAOYSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.26 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.382 |
| Synonyms | 4-(Acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid |
| Compound Name | 10-Desacetylbaccatin III |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.3909475538461553 |
| Inchi | InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 |
| Smiles | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Taxanes and derivatives |
- 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 Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all