Erystagallin A
PubChem CID: 10410005
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Erystagallin A, CHEMBL1088462, (6aS,11aS)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-(1)benzofuro(3,2-c)chromene-3,6a-diol, (6aS,11aS)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol, SCHEMBL22704748, BDBM50311586, 193552-25-9 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031, P10481, P0C6E9 |
| Iupac Name | (6aS,11aS)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.4 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOAXWUFECWLVEQ-IZZNHLLZSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.028 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.201 |
| Compound Name | Erystagallin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.805481812903227 |
| Inchi | InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@]3([C@H]2OC4=C3C=CC(=C4CC=C(C)C)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Indigofera Oblongifolia (Plant) Rel Props:Source_db:npass_chem_all