Dihydroxybergamottin
PubChem CID: 12082365
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| Compound Synonyms | Dihydroxybergamottin, 264234-05-1, (R)-6',7'-Dihydroxybergamottin, Dihydroxybergamottin, (+)-, 6',7'-dihydroxybergamottin, UNII-S2O194AWTV, (R)-17,18-Dihydroxybergamottin, S2O194AWTV, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl)oxy)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-, CHEMBL1079119, CHEBI:70475, 4-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one, BERGAMOTTIN DIHYDROXYBERGAMOTTIN [MI], 6',7'-Dihydroxy-Bergamottin, 6,7-DHB, 6'',7''-dihydroxybergamottin, HY-N2689, BDBM50310824, AKOS040761192, BERGAMOTTIN DIHYDROXYBERGAMOTTIN, FS-9683, (R)-(+)-6',7'-dihydroxybergamottin, CS-0023134, Q27138812 |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P08684, P81908, n.a., O88397, P08183 |
| Iupac Name | 4-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 3.4 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXZUPBUEKFXTSD-INMULRNOSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.553 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.835 |
| Compound Name | Dihydroxybergamottin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0890816962962973 |
| Inchi | InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1 |
| Smiles | C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CC[C@H](C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all