Tashironin
PubChem CID: 16729380
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| Compound Synonyms | Tashironin, ((2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo(7.3.1.01,5.06,10)tridecan-9-yl) benzoate, (1S,2R,5R,6S,9S,10S,13S)-5,13-Dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo(7.3.1.0,.0,)tridecan-9-yl benzoic acid, (1S,2R,5R,6S,9S,10S,13S)-5,13-Dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.0,.0,]tridecan-9-yl benzoic acid, [(2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate, CHEMBL478799, (dihydroxy-trimethyl-oxo-[?]yl) benzoate, 153150-80-2, 3,5a-Methano-5aH-indeno[4,5-c]furan-4(5H)-one, 3-(benzoyloxy)octahydro-8a,9-dihydroxy-3a,6,8b-trimethyl-, (3R,6R,8aS,9R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC12CCC3C4CCCC4(CC(C)C31)C2)C1CCCCC1 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | O=CCC[C@H]C)CC[C@@]5CC9C)[C@@][C@@H]9O))OC5))OC=O)cccccc6))))))))))C))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CC23CCCC2C2COC(OC(O)C4CCCCC4)(C3)C12 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26O6 |
| Scaffold Graph Node Bond Level | O=C(OC12CC34CCCC3C(CO1)C2C(=O)C4)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRRTVYWNYBLCAX-JHMPXYSCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 3.0 |
| Synonyms | tashironin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, cC(=O)O[C@](C)(C)OC |
| Compound Name | Tashironin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2297242285714285 |
| Inchi | InChI=1S/C22H26O6/c1-13-9-10-21(26)18(2)12-27-22(28-16(24)14-7-5-4-6-8-14)17(25)20(13,21)11-15(23)19(18,22)3/h4-8,13,17,25-26H,9-12H2,1-3H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=CC=CC=C5)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17394104