Prostalidin A
PubChem CID: 443016
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| Compound Synonyms | Prostalidin A, 73461-17-3, C10877, 9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-methoxy-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, AC1L9DVB, CHEBI:8522, DTXSID50332040, Q27108098, 9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-methoxy-8H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COccOCOc5ccc9ccC=O)OCc5c9cccOCOc5cc9O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-methoxy-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H14O8 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPDGJRPFXFRCMO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -5.672 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.926 |
| Synonyms | prostalidin a, prostalidin-a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cO, cOC |
| Compound Name | Prostalidin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.3 |
| 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 | -4.747252862068967 |
| Inchi | InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3 |
| Smiles | COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2 |
| 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 Diphasiastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Franckiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Geranium Nepalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hertia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Justicia Diffusa (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Justicia Prostrata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all