Erybreadin B
PubChem CID: 45268827
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| Compound Synonyms | ERYBREADIN B, CHEMBL561967, (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, BDBM50311577 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.5 |
| Molecular Formula | C25H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDRMVDDOBVPELW-CYFREDJKSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.058 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.06 |
| Compound Name | Erybreadin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.893876696551725 |
| Inchi | InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC[C@@H]3[C@H]2OC4=C3C=CC5=C4C=CC(O5)(C)C)O)C |
| Nring | 5.0 |
| 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 Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all