Jatamansinone
PubChem CID: 759294
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| Compound Synonyms | 2221-67-2, Jatamansinone, Oprea1_029781, Oprea1_432878, CHEMBL1553601, DTXSID801347439, STK396311, AKOS000546643, NCGC00160233-01, AB00080817-01, 8,8-dimethyl-2H,8H-pyrano[2,3-f]chromene-2,9(10H)-dione, 8,8-Dimethyl-10-hydro-2H,8H-pyrano[2,3-f]chromene-2,9-dione, 8,8-DIMETHYL-2H,8H,9H,10H-PYRANO[2,3-H]CHROMENE-2,9-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC(C)CC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cCC=O)COc6cc%10))))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1COC2CCC3CCC(O)OC3C2C1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P00352, P15428 |
| Iupac Name | 8,8-dimethyl-10H-pyrano[2,3-h]chromene-2,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT48, NPT94, NPT151 |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O4 |
| Scaffold Graph Node Bond Level | O=C1COc2ccc3ccc(=O)oc3c2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKSKSIFYCHCZDG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.059 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.751 |
| Synonyms | jutamansinone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cOC, coc |
| Compound Name | Jatamansinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.954436311111111 |
| Inchi | InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3 |
| Smiles | CC1(C(=O)CC2=C(O1)C=CC3=C2OC(=O)C=C3)C |
| Nring | 3.0 |
| 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 Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all