Samidin
PubChem CID: 442150
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| Compound Synonyms | Samidin, 477-33-8, (+)-Samidin, H96WTV8SM2, UNII-H96WTV8SM2, MEGxp0_000333, [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate, ACon1_000430, 3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b, Crotonic acid, 3-methyl-, 9-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')-dipyran-2-one acetate, rac Samidin, [(9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate, 2-BUTENOIC ACID, 3-METHYL-, (9R,10R)-10-(ACETYLOXY)-9,10-DIHYDRO-8,8-DIMETHYL-2-OXO-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-9-YL ESTER, 2-BUTENOIC ACID, 3-METHYL-, 10-(ACETYLOXY)-9,10-DIHYDRO-8,8-DIMETHYL-2-OXO-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-9-YL ESTER, (9R-CIS)-, CROTONIC ACID, 3-METHYL-, 9-ESTER WITH 9,10-DIHYDRO-9,10-DIHYDROXY-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-2-ONE ACETATE, AC1L9CC5, ((9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-9-yl) 3-methylbut-2-enoate, ((9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-9-yl) 3-methylbut-2-enoate, (9R-cis)-Samidin, CHEBI:9019, DTXSID00963904, AKOS032962664, Samidin, >=95% (LC/MS-ELSD), FS-8780, 3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, C09310, BRD-K89989713-001-01-9, Q27108216, 10-(Acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl 3-methylbut-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | CC=O)O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6OC=O)C=CC)C))))))C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNVCLGWRMXTDSM-WOJBJXKFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.905 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.513 |
| Synonyms | samidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(=O)OC, c=O, cOC, coc |
| Compound Name | Samidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| 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 | -3.2472657142857155 |
| Inchi | InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)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 Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Seseli Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all