(16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
PubChem CID: 455251
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| Compound Synonyms | CHEMBL336955, tetramethyl(phenyl)[?]dione, SCHEMBL8702867, 17312-31-1, 6,6,10,11-Tetramethyl-4-phenyl-10,11-dihydro-6H-dipyrano[2,3-f, 2'',3''-h]chromene-2,12-dione, BDBM50029995, AKOS040763021, InChI=1/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s |
|---|---|
| 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)C2C3CCCCC3C3CCCC(C)C3C2C1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | C[C@H]OccC=CCOc6ccc%10C=O)[C@H]%14C))))oc=O)cc6cccccc6))))))))))))))C)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCC(O)C3C2O1 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-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=C1CCOc2c3c(c4c(-c5ccccc5)cc(=O)oc4c21)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRHQANFINIANSK-UONOGXRCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.28 |
| Logs | -6.413 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.358 |
| Synonyms | inophyllolide, inophyllum e |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(C)=O, cC=CC, cOC, coc |
| Compound Name | (16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione |
| 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)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1 |
| Smiles | C[C@H]1[C@H](OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients