Marchantin E
PubChem CID: 5319274
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| Compound Synonyms | Marchantin E, 8-methoxy-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, 98093-91-5, 8-methoxy-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, CHEMBL2040590, CHEBI:229163, DTXSID301349428, BDBM50615501 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methoxy-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 | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C29H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMXHHHCREWAZNN-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.636 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.482 |
| Compound Name | Marchantin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.884158771428573 |
| Inchi | InChI=1S/C29H26O6/c1-33-26-15-19-4-2-6-23(14-19)35-29-20(5-3-7-24(29)30)11-8-18-9-12-22(13-10-18)34-27-17-21(26)16-25(31)28(27)32/h2-7,9-10,12-14,16-17,26,30-32H,8,11,15H2,1H3 |
| Smiles | COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC=C3O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients