3-Hydroxy-8,9-methylenedioxypterocarpane
PubChem CID: 363863
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| Compound Synonyms | Maackiain, 19908-48-6, 3-hydroxy-8,9-methylenedioxypterocarpane, CHEBI:73029, NSC629152, 6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol, 5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol, DL-aackiain, Spectrum_000238, SpecPlus_000557, Spectrum2_001925, Spectrum3_000231, Spectrum4_001528, Spectrum5_000036, BSPBio_001901, KBioGR_001936, KBioSS_000718, SPECTRUM201654, DivK1c_006653, SPBio_001929, CHEMBL239047, SCHEMBL12810278, ACon1_001470, KBio1_001597, KBio2_000718, KBio2_003286, KBio2_005854, KBio3_001401, HUKSJTUUSUGIDC-UHFFFAOYSA-N, CCG-38492, AKOS015909127, NSC-629152, NCGC00095514-01, NCGC00095514-02, NCGC00095514-03, NS00015825, NS00067877, NS00115975, BRD-A95445494-001-03-7, Q27140245, 6a,12a-Dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)chromen-3-ol, 6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol, 6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol #, cis-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol, {6H-[1,3]Dioxolo[5,6]benzofuro[3,} {2-c][1]benzopyran-3-ol,6a,12a-dihydro-,} (6aR-cis)- (CA INDEX NAME), 5,7,11,19-tetraoxapentacyclo[10.8.0.0(2),(1)?.0?,?.0(1)(3),(1)?]icosa-2(10),3,8,13,15,17-hexaen-16-ol, 6H-[1,6]benzofuro[3,2-c][1]benzopyran-3-ol,6a,12a-dihydro-, (6aR-cis)- (CA INDEX NAME) |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Widespread in the Leguminosae subfamily. Constituent of Trifolium pratense (red clover). (-)-Maackiain is found in many foods, some of which are nectarine, chickpea, alaska blueberry, and adzuki bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 2.5 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUKSJTUUSUGIDC-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.997 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.973 |
| Compound Name | 3-Hydroxy-8,9-methylenedioxypterocarpane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.669612542857143 |
| Inchi | InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 |
| Smiles | C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andira Inermis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Maackia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients