Dihydrosamidin
PubChem CID: 442128
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| Compound Synonyms | Dihydrosamidin, 6005-18-1, Samidin, dihydro-, Dimidin, OD3R5Q8OVH, UNII-OD3R5Q8OVH, Spectrum_001514, SpecPlus_000916, Spectrum2_000740, Spectrum3_001641, CHEBI:4583, [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate, DTXSID40331744, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, 10-acetate isovalerate, cis-(+)-, Butanoic 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, Butanoic 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)-, Isovaleric acid, 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, cis-(+)-, AC1L9CAN, Dihydrosamidine, Spectrum4_001855, Spectrum5_000390, C09260, BSPBio_003361, KBioGR_002291, KBioSS_001994, DivK1c_007012, SPECTRUM1504161, SPBio_000700, MEGxp0_000335, CHEMBL3039391, SCHEMBL12062121, ACon0_000474, ACon1_000431, KBio1_001956, KBio2_001994, KBio2_004562, KBio2_007130, KBio3_002581, DTXCID90282838, CCG-40080, AKOS001483070, SDCCGMLS-0066815.P001, BRD-K63945320-001-03-2, Q27106415, [(9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate, 3-Methylbutyric 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 |
|---|---|
| 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 | CCCC=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6)))))))))))))))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 | 666.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6 |
| Iupac Name | [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALKTVPFKDYZFGA-WOJBJXKFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.348 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.225 |
| Synonyms | dihydrosamidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, c=O, cOC, coc |
| Compound Name | Dihydrosamidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| 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 | -3.080364914285715 |
| Inchi | InChI=1S/C21H24O7/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/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)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 Phlojodicarpus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all