rac Dihydro Samidin
PubChem CID: 2841560
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | rac Dihydro Samidin, 21311-66-0, (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate, MLS000105988, SMR000102962, 10-(acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[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, Opera_ID_1834, Oprea1_771773, CHEMBL1302867, DTXSID40943821, HMS2427C24, STK396307, AKOS000546610, AKOS022061867, NCGC00080284-02, NCGC00095692-01, BRD-A10688895-001-13-8, 10-(Acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl 3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q99714, B2RXH2, P16473, P25779, P51450, P00352, Q194T2, P02791, P28482, P15428, P97697, Q6W5P4, P08684, P04062, Q96KQ7, O89049, P84022, P80244, P43220, Q9NUW8 |
| Iupac Name | (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT149, NPT48, NPT210, NPT94, NPT282, NPT151, NPT1416, NPT109 |
| Xlogp | 3.2 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALKTVPFKDYZFGA-UHFFFAOYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.85 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.152 |
| Compound Name | rac Dihydro Samidin |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.080364914285716 |
| 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 |
| Smiles | CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Codium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all