Marchantin B
PubChem CID: 5319271
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| Compound Synonyms | Marchantin B, 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-4,5,17,18-tetrol, 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-4,5,17,18-tetrol, CHEMBL2040593, BDBM50615499, 88418-48-8 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| 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-4,5,17,18-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C28H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCHXANMHUQGJGW-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.883 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.833 |
| Compound Name | Marchantin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.016715741176472 |
| Inchi | InChI=1S/C28H24O6/c29-23-13-10-20-9-6-17-7-11-21(12-8-17)33-25-16-19(15-24(30)26(25)31)5-4-18-2-1-3-22(14-18)34-28(20)27(23)32/h1-3,7-8,10-16,29-32H,4-6,9H2 |
| Smiles | C1CC2=C(C(=C(C=C2)O)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