Melilotocarpan C
PubChem CID: 5319350
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| Compound Synonyms | Melilotocarpan C, 4-Hydroxy-3,9,10-trimethoxypterocarpan, 3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol, 3,9,10-trimethoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-4-ol, CHEBI:175207, LMPK12070086, 3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-4-ol |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | From Melilotus alba (white melilot). Melilotocarpan C is found in herbs and spices and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITMVICNONDPRSU-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-Hydroxy-3,9,10-trimethoxypterocarpan, Melilotocarpan C |
| Compound Name | Melilotocarpan C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6665832000000003 |
| Inchi | InChI=1S/C18H18O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,11,15,19H,8H2,1-3H3 |
| Smiles | COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients