1-Hydroxybaccatin I
PubChem CID: 14466616
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| Compound Synonyms | 1-Hydroxybaccatin I, 30244-37-2, 1, A-Hydroxybaccatin I, [(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate, 1-hydroxy-baccatin I, SCHEMBL43784, CHEMBL420772, HY-N1628, AKOS040760885, FS-9730, DA-59931, CS-0017289 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3CCCC4(CC4)C3CC(C1)C2 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@@]O)[C@@H]OC=O)C)))[C@@H][C@@]CO3))[C@@H]OC=O)C)))C[C@@H][C@]6[C@H][C@@H]C=C%14C))C%12C)C)))OC=O)C))))OC=O)C))))C))OC=O)C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC4(CO4)C3CC(C1)C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O14 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCC4(CO4)C3CC(CC1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUTPIRPNUNHFEV-MBMCFSISSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -4.312 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.275 |
| Synonyms | 1-beta-hydroxybaccatin i, 1beta-hydroxybaccatin i |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CO, C[C@@]1(C)CO1 |
| Compound Name | 1-Hydroxybaccatin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 652.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.4789780000000023 |
| Inchi | InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| 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 Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all