Angustone B
PubChem CID: 5481235
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| Compound Synonyms | Angustone B, 100462-54-2, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one, 5,7,5'-Trihydroxy-2',2'-dimethyl-6-(3-methyl-but-2-enyl)-2'H-(3,6')bi(1-benzopyranyl)-4-one, DTXSID80143303, 5,7,2'-Trihydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone, 5,5',7-Trihydroxy-2',2'-dimethyl-6-(3-methylbut-2-en-1-yl)-2'H,4H-[3,6'-bichromen]-4-one, 5,7,5'-Trihydroxy-2',2'-dimethyl-6-(3-methyl-but-2-enyl)-2'H-[3,6']bi[1-benzopyranyl]-4-one, CHEMBL4064421, DTXCID3065794, CHEBI:178569, LMPK12050322, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-6-(3-methyl-2-buten-1-yl)-, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cco6))cccccc6O))C=CCO6)C)C))))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P18031, Q16236 |
| Iupac Name | 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQUXNFZAFOMGTQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -2.616 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.276 |
| Synonyms | angustone b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Angustone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.610693683870968 |
| Inchi | InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (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 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 5. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729