10-deacetylbaccatin III
PubChem CID: 154272
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| Compound Synonyms | 10-Deacetylbaccatin III, 32981-86-5, 10-Deacetylbaccatin, 10-Deacetylbaccatine III, UNII-4K6EWW2Z45, 10-Deacetyl baccatin III, CHEBI:18193, 10-DB III, 4K6EWW2Z45, 10-DEACETYL-BACCATIN III, 10.BETA.-DEACETYLBACCATIN III, NSC 251677, NSC-251677, 10-O-Deacetylbaccatin III, 5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate, 10-DAB (10-Deacetylbaccatin), [(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[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, 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,4S,4AS,6R,9S,11S,12S,12AR,12BS), 10-DEACETYLBACCATIN-III, zoate, ((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(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, 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, 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, MFCD09027979, 10-DeacetylbaccatinIII, 10-deactyl baccatin III, 10-Deacetyl baccatine III, 10-Deacetyl-baccatine III, SCHEMBL33495, MLS006011993, Baccatin III, 10-Deacetyl-, CHEMBL393912, DTXSID80865659, YWLXLRUDGLRYDR-ZHPRIASZSA-N, 10BETA-DEACETYLBACCATIN III, EX-A3597, 10-Deacetylbaccatin III (Standard), HY-16565R, s2409, AKOS025401509, CCG-269977, CS-1052, FD11737, 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,4S,4aS,6R,9S,11S,12S,12aR,12bS)-, AC-20218, HY-16565, SMR004703546, D4148, NS00015516, F12951, AB01566852_01, Q163856, BRD-K96631475-001-02-4, BRD-K96631475-001-04-0, 10-Deacetylbaccatin III from Taxus baccata, >=95% (HPLC), (2AR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methan, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl ben, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate, 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-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2CCCC(CC(C)C3CCC4CCC4C31)C2)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]O)C=CC6C)C))[C@H]C%10=O))O)))C)))))))C))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC(C2)C(OC(O)C2CCCCC2)C2C1CCC1OCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | [(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[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O10 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWLXLRUDGLRYDR-ZHPRIASZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.521 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.565 |
| Synonyms | 10-deacetyl baccatin 3, 10-deacetylbaccatin iii, 10-deacetylbaccatine iii |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, cC(=O)OC |
| Compound Name | 10-deacetylbaccatin III |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t17-,18-,19+,21+,22-,24-,27+,28-,29+/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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O |
| Nring | 5.0 |
| 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:Reference:ISBN:9788172363093 - 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 Mairei (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145