Melilitocarpan B
PubChem CID: 23259931
Connections displayed (default: 10).
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| Compound Synonyms | Melilitocarpan B, Compound NP-019297, SCHEMBL20138510, DTXSID00904190, AKOS040738242, NCGC00384860-01, 83013-83-6, NCGC00384860-01_C16H14O5_6H-Benzofuro[3,2-c][1]benzopyran-4,9-diol, 6a,11a-dihydro-3-methoxy-, (6aR,11aR)- |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDFJNOVWEADTGJ-NHYWBVRUSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.879 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.445 |
| Compound Name | Melilitocarpan B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4901117428571435 |
| Inchi | InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspilia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Congestiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mabea Fistulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Napoleonaea Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Schultesia Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Triclisia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients