Orizabin
PubChem CID: 5281491
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| Compound Synonyms | Orizabin, 34367-14-1, DTXSID10415126, C09521, [(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate, [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate, ((1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.04,8)tetradec-2-en-9-yl) 2-methylpropanoate, ((3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2-(hydroxymethyl)prop-2-enoate, (1R,2Z,4S,8R,9R,11R,12S)-1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.0,)tetradec-2-en-9-yl 2-methylpropanoic acid, (1R,2Z,4S,8R,9R,11R,12S)-1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0,]tetradec-2-en-9-yl 2-methylpropanoic acid, CHEBI:7783, DTXCID30365977, Q27107582, 2-Methylpropionic acid[(3ar,4r,6r,7s,9r,11ar)-2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl]ester |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHVYFOFKEZHFKR-GIKWLFIVSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.462 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.015 |
| Compound Name | Orizabin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5185420000000005 |
| Inchi | InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Barleria Prionitis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all