Abyssinones Iii
PubChem CID: 10408069
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| Compound Synonyms | Abyssinones Iii, CHEMBL454077, (2S)-2-(2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one, (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-2,3-dihydrochromen-4-one, SCHEMBL12672566, BDBM50349925 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031, Q16236 |
| Iupac Name | (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.4 |
| Molecular Formula | C25H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWSXMPVDLMJKKY-QFIPXVFZSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.823 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.613 |
| Compound Name | Abyssinones Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.771176696551724 |
| Inchi | InChI=1S/C25H26O4/c1-15(2)5-6-16-11-18(12-17-9-10-25(3,4)29-24(16)17)22-14-21(27)20-8-7-19(26)13-23(20)28-22/h5,7-13,22,26H,6,14H2,1-4H3/t22-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all