Racemosin
PubChem CID: 155148
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| Compound Synonyms | Racemosin, 68421-13-6, Ceylantin, 5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one, K8B360AVZG, CHEMBL2334350, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 5,10-dimethoxy-8,8-dimethyl-, 5,10-Dimethoxy-8,8-dimethyl-2H,8H-benzo[1,2-b, UNII-K8B360AVZG, DTXSID50218537, CHEBI:182214, BDBM50428421, AKOS040734528, NS00097412, Q27282089 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COccC=CCOc6ccc%10ccc=O)o6))))))OC)))))C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCCOC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00918, P43166, P00915, O43570, Q16790, Q8N1Q1 |
| Iupac Name | 5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT233, NPT955, NPT947, NPT949, NPT948 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QZUNAFWZEXJWGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -3.834 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.144 |
| Synonyms | racemosin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Racemosin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| 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 | -2.528234752380952 |
| Inchi | InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3 |
| Smiles | CC1(C=CC2=C(C3=C(C(=C2O1)OC)OC(=O)C=C3)OC)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 Atalantia Racemosa (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ulmus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all