Helioxanthin
PubChem CID: 177023
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| Compound Synonyms | Helioxanthin, 18920-47-3, 10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one, CHEBI:191856, DTXSID90172321, HE-145, 10-(1,3-Benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d]-1,3-dioxol-7(9H)-one, 10-(1,3-benzodioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one, 10-(2H-1,3-benzodioxol-5-yl)-2H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one, 10-(benzo[d][1,3]dioxol-5-yl)furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7(9H)-one, Furo[3',4':6,7]naphtho[1,2-d]-1,3-dioxol-7(9H)-one, 10-(1,3-benzodioxol-5-yl)-, 10-(1,3-benzodioxol-5-yl)-9H-(2)benzofuro(6,5-g)(1,3)benzodioxol-7-one, 10-(1,3-benzodioxol-5-yl)furo(3',4':6,7)naphtho(1,2-d)(1,3)dioxol-7(9H)-one, 10-(2H-1,3-benzodioxol-5-yl)-2H-furo(3',4':6,7)naphtho(1,2-d)(1,3)dioxol-7(9H)-one, ACH126447, ACH126447, Helioxanthin, CHEMBL436474, SCHEMBL2960321, DTXCID5094812, EX-A772, JUBRYHUFFFYTGR-UHFFFAOYSA-N, ZHU-IX-139-1, GLXC-01742, CS-3196, AC-35296, DA-53928, HY-16678, 10-Benzo[1,3]dioxol-5-yl-9H-furo[3',4':6,7]naphtho[1,2-d][1,3]dioxol-7-one, 7,8-Methylenedioxy-1-(3',4'-methylenedioxyphenyl)-2-hydroxymethylnaphthalene-3-carboxylic acid lactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | O=COCcc5ccccccc6c%10cccccc6)OCO5))))))))))OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H12O6 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUBRYHUFFFYTGR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -6.349 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.3 |
| Synonyms | helioxanthin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC |
| Compound Name | Helioxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.3 |
| 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 | -4.814406615384616 |
| Inchi | InChI=1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2 |
| Smiles | C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Arguzioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Justicia Japonica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792; ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Justicia Neesii (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Justicia Prostrata (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Polygala Arvensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all