Centratherin
PubChem CID: 44409502
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| Compound Synonyms | centratherin, 71939-83-8, ((2Z,4R,8R,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo(9.2.1.04,8)tetradeca-1(13),2-dien-9-yl) (Z)-2-methylbut-2-enoate, [(2Z,4R,8R,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate, CHEMBL382151, DTXSID101317847 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CC(C)C(C)C3CCC1C2 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CC=O)O[C@H]C[C@@]C)OC=CC5=O)))/C=C[C@@H][C@@H]9C=C)C=O)O5))))))/CO))))))))))/C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CC(O)C(CCC21)O3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q04206 |
| Iupac Name | [(2Z,4R,8R,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CC3=CC(=O)C(CCC12)O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BMVJFNLJSZHNNS-YUDFMKBLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.45 |
| Logs | -2.947 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.489 |
| Synonyms | centratherin |
| Esol Class | Soluble |
| Functional Groups | C/C(=C/C)C1=CC(=O)CO1, C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO |
| Compound Name | Centratherin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6406118000000003 |
| Inchi | InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15+,17+,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Baccharoides Anthelmintica (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Melaleuca Cuticularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oricia Gabonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vachellia Pennatula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all