(+)-Rutamarin
PubChem CID: 442148
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| Compound Synonyms | (+)-Rutamarin, 13164-05-1, S-(+)-Chalepin acetate, Rutamarin, (+)-, 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate, 7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(acetyloxy)-1-methylethyl]-6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-, (2S)-, CHEMBL3577084, HSZ140D583, UNII-HSZ140D583, 3pcu, NSC-263654, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-(1-(ACETYLOXY)-1-METHYLETHYL)-6-(1,1-DIMETHYL-2-PROPEN-1-YL)-2,3-DIHYDRO-, (2S)-, CHEBI:8920, CHALEPIN ACETATE, (+)-, DTXSID10927299, BDBM50602138, AKOS040763009, (S)-2-(1-(Acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-, (S)-, NS00094524, C09308, Q27108191, (2S)-2-(1-(ACETYLOXY)-1-METHYLETHYL)-6-(1,1-DIMETHYL-2-PROPEN-1-YL)-2,3-DIHYDRO-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-[6-(2-Methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-2-yl]propan-2-yl acetate |
|---|---|
| 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 | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Pyranocoumarins |
| Deep Smiles | C=CCcccccC[C@H]Oc5cc9oc%13=O)))))))COC=O)C)))C)C)))))))))C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWMHMGFGCLBSAY-SFHVURJKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.498 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.359 |
| Synonyms | (s)(+)-chalepin acetate, s-(+)chalepin acetate |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, COC(C)=O, c=O, cOC, coc |
| Compound Name | (+)-Rutamarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.077106984615385 |
| Inchi | InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=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 Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all