Erycibenin C
PubChem CID: 44437743
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| Compound Synonyms | ERYCIBENIN C, (1S,12S)-1,16-dimethoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaene, (1S,12S)-1,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene, CHEMBL240929, 857249-90-2 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,12S)-1,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSCLRZILZVMUPZ-ZWKOTPCHSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.294 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.048 |
| Compound Name | Erycibenin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.079184000000001 |
| Inchi | InChI=1S/C18H16O6/c1-19-10-3-4-11-13(5-10)21-8-18(20-2)12-6-15-16(23-9-22-15)7-14(12)24-17(11)18/h3-7,17H,8-9H2,1-2H3/t17-,18+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients