Marchantin A
PubChem CID: 442710
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| Compound Synonyms | Marchantin A, CHEBI:6693, 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol, CHEMBL2040589, DTXSID101317897, BDBM50615500, Q27107299 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C28H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLMFFOXSSQHNFR-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.493 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.16 |
| Compound Name | Marchantin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.153850818181819 |
| Inchi | InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2 |
| Smiles | C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients