Erysubin E
PubChem CID: 637080
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| Compound Synonyms | Erysubin E, CHEMBL1086764, 3,3-Dimethyl-11-(3-methyl-but-2-enyl)-3H,12bH-4,8,13-trioxa-dibenzo[a,i]fluorene-6b,10-diol, 3H,7H-pyrano[2',3':6,7]benzofuro[3,2-c][1]benzopyran-6b,10(12bH)-diol, 3,3-dimethyl-11-(3-methyl-2-butenyl)-, (6bS,12bS)-, rel-(6bR,12bR)-3,3-dimethyl-11-(3-methylbut-2-en-1-yl)-3H,7H-chromeno[6',5':4,5]furo[3,2-c]chromene-6b,10(12bH)-diol (non-preferred name), (2S,11S)-17,17-dimethyl-8-(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-heptaene-2,7-diol, (2S,11S)-17,17-dimethyl-8-(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-heptaene-2,7-diol, 3,3-Dimethyl-11-(3-methyl-but-2-enyl)-3H,12bH-4,8,13-trioxa-dibenzo(a,i)fluorene-6b,10-diol, 3H,7H-pyrano(2',3':6,7)benzofuro(3,2-c)(1)benzopyran-6b,10(12bH)-diol, 3,3-dimethyl-11-(3-methyl-2-butenyl)-, (6bS,12bS)-, rel-(6bR,12bR)-3,3-dimethyl-11-(3-methylbut-2-en-1-yl)-3H,7H-chromeno(6',5':4,5)furo(3,2-c)chromene-6b,10(12bH)-diol (non-preferred name), BDBM50311581, 344942-16-1 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031, P10481, P0C6E9 |
| Iupac Name | (2S,11S)-17,17-dimethyl-8-(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-heptaene-2,7-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.4 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMHGFGMNRHHGSN-UKILVPOCSA-N |
| Fcsp3 | 0.36 |
| Logs | -4.63 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.158 |
| Compound Name | Erysubin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.302463600000001 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@]3([C@H]2OC4=C3C=CC5=C4C=CC(O5)(C)C)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