19-Hydroxybaccatin III
PubChem CID: 5318151
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| Compound Synonyms | 19-Hydroxybaccatin III, 78432-78-7, NSC 330754, 19-hydroxy-baccatin III, [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-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, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a-(hydroxymethyl)-8,13,13-trimethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-, ((1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, CHEMBL447792, DDA43278, AKOS040760958, FS-9037, DA-49137, NS00093868, 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a-(hydroxymethyl)-8,13,13-trimethyl-,(2aR,4S,4aR,6R,9S,11S,12S,12aR,12bS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| 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 | OC[C@@][C@@H]O)C[C@@H][C@][C@H]6[C@H]OC=O)cccccc6))))))))[C@]CC=CC)[C@H]C6)O)))[C@H]C%12=O))OC=O)C)))))C)C))O))))CO4))OC=O)C |
| Heavy Atom Count | 43.0 |
| 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 | 1220.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-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 | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O12 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYDMVWLQJZBPIU-VHLOTGQHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6129032258064516 |
| Logs | -3.928 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.417 |
| Synonyms | 19-hydroxybaccatin iii |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, cC(=O)OC |
| Compound Name | 19-Hydroxybaccatin III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 602.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.485480413953491 |
| Inchi | InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/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)CO)OC(=O)C |
| 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:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (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