Tomentolide A
PubChem CID: 44257541
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| Compound Synonyms | Tomentolide A, CHEBI:188089, LMPK12100026, (10S,11R)-10,11,16,16-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2C(C1)C1CCCCC1C1C(C)CCCC12 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | C[C@@H]OccC=O)[C@@H]6C)))cOCC)C)C=Cc6cc%10ccc=O)o6)))cccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C(O1)C1CCCOC1C1C(O)CCOC12 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S,11R)-10,11,16,16-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O5 |
| Scaffold Graph Node Bond Level | O=C1CCOc2c1c1c(c3oc(=O)cc(-c4ccccc4)c23)C=CCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCKXVEVCXNXGQW-KGLIPLIRSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.28 |
| Logs | -2.93 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.504 |
| Synonyms | tomentolide a |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(C)=O, cC=CC, cOC, coc |
| Compound Name | Tomentolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.038931866666667 |
| Inchi | InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](OC2=C3C(=CC(=O)OC3=C4C=CC(OC4=C2C1=O)(C)C)C5=CC=CC=C5)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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