Abyssinone V
PubChem CID: 442153
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| Compound Synonyms | Abyssinone V, Abyssinone-V, 77263-11-7, CHEBI:2368, (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, CHEMBL255890, (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one, NSC618154, NSC 618154, (2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl)-2,3-dihydro-4H-chromen-4-one, (2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one, MEGxp0_000009, ACon0_000344, ACon1_000328, DTXSID001318016, 4H-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (S)-, HY-N8265, BDBM50241416, LMPK12140275, AKOS030553562, (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chroman-4-one, NCGC00169181-01, DA-60695, CS-0142140, C09319, Q27105643, 4H-1-Benzopyran-4-one, {2,3-Dihydro-5,7-dihydroxy-2-[4-hydroxy-3,} 5-bis(3-methyl-2-butenyl)phenyl]-, (S)-, 5,7-Dihydroxy-2-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-2,3-dihydro-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., P04054, P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT545, NPT178 |
| Xlogp | 6.2 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQHKFMYWTKORCE-QFIPXVFZSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.675 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.01 |
| Compound Name | Abyssinone V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3517628 |
| Inchi | InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C |
| Nring | 3.0 |
| 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 Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all