tatridin A
PubChem CID: 14466151
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| Compound Synonyms | tatridin A, CHEMBL1087406 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C[C@@H]O)[C@H][C@H]/C=C/[C@H]CC%10))O))C)))OC=O)C5=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5E,9S,10E,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CCCCC=CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMNZWKHEJQGPIA-OBQKTHCVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.556 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.322 |
| Synonyms | tatridin a |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C, C/C(C)=CC, C=C1CCOC1=O, CO |
| Compound Name | tatridin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| 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 | -1.8630901999999998 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+/t11-,12+,13-,14-/m0/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](/C=C(/[C@H](CC1)O)\C)OC(=O)C2=C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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