Sigmoidin A
PubChem CID: 73204
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| Compound Synonyms | Sigmoidin A, 87746-48-3, Sigmoidin-A, (2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, CHEBI:66482, CHEMBL229506, (2s)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-4h-chromen-4-one, DTXSID20236607, 5,7,3',4'-tetrahydroxy-2',5'-diprenylflavone, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-2,5-bis(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-, (S)-, (2S)-2-(3,4-dihydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-(3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, DTXCID10159098, BDBM50212392, XS161554, Q27135083, (2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-chroman-4-one, (2S)- 2-(3,4-dihydroxy-2,5-bis(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one, (2S)-2-(3,4-Dihydroxy-2,5-bis(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one, (S)-2-[3,4-Dihydroxy-2,5-bis(3-methyl-2-butenyl)phenyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxy-2,5-bis(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5- ,7-dihydroxy-, (S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | CC=CCcccccc6O))O))CC=CC)C))))))[C@@H]CC=O)ccO6)cccc6O)))O))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVHLNRAYBCPKOY-NRFANRHFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.32 |
| Logs | -3.385 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.467 |
| Synonyms | sigmoidin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Sigmoidin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.220908212903226 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C |
| Nring | 3.0 |
| 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 Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Sigmoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all