Adonirubin
PubChem CID: 10303691
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Phenicoxanthin, Adonirubin, 4418-72-8, All-trans-adonirubin, 4,4'-Diketo-3-hydroxy-beta-carotene, 3-Hydroxycanthaxanthin, rac-Adonirubin, UNII-HFX9MQ934U, HFX9MQ934U, 3-Hydroxy-4,4'-diketo-beta-carotene, 3-Hydroxy-beta,beta-carotene-4,4'-dione, beta,beta-Carotene-4,4'-dione, 3-hydroxy-, 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one, .beta.,.beta.-Carotene-4,4'-dione, 3-hydroxy-, SCHEMBL149807, beta-Carotene-4,4'-dione, 3-hydroxy-, all-trans-, .beta.-Carotene-4,4'-dione, 3-hydroxy-, all-trans-, SCHEMBL23724028, FA57669, 3-HYDROXY-4,4'-DIKETO-.BETA.-CAROTENE, 4,4'-DIKETO-3-HYDROXY-.BETA.-CAROTENE, 3-HYDROXY-.BETA.,.BETA.-CAROTENE-4,4'-DIONE, (3RS)-3-Hydroxy-b,b-carotene-4,4'-dione, Phoenicoxanthin |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C40H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOUTWVMJGMVRQF-ROKXECAJSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.911 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.401 |
| Compound Name | Adonirubin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 580.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -9.6041886 |
| Inchi | InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
| Smiles | CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)O)C)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients