Cercosporin
PubChem CID: 2674
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CERCOSPORIN, Cercosporin from Cercospora hayii, 35082-49-6, 40501-77-7, NSC234486, 7,19-dihydroxy-5,21-bis(2-hydroxypropyl)-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione, Isocercosporin, iso-Cercosporin, (-)-Isocercosporin, SCHEMBL6305985, CHEMBL1080283, CHEBI:91878, DTXSID00960897, JWFLIMIGORGZMQ-UHFFFAOYSA-N, DTXSID801043885, BCP23993, HY-N6743, LSM-1808, BDBM50500847, AKOS027326720, NSC-234486, SMP2_000207, 6,11-Dihydroxy-8,9-bis(2-hydroxypropyl)-7,10-dimethoxyperylo[1,12-def][1,3]dioxepine-5,12-dione, DA-51786, NCI60_001893, Perylo(1,12-def)-1,3-dioxepin-5,11-dione, 6,12-dihydroxy-8,9-bis(2-hydroxypropyl)-7,10-dimethoxy-, Perylo[1,12-def]-1,3-dioxepin-5,11-dione, 6,12-dihydroxy-8,9-bis(2-hydroxypropyl)-7,10-dimethoxy-, stereoisomer, CS-0086844, dihydroxy-bis(2-hydroxypropyl)-dimethoxy-[?]dione, BRD-A78360835-001-01-1, Q27163675, (+)-Cercosporin pound>>NSC 153111 pound>>NSC-153111 pound>>NSC153111, 127094-74-0, 5,12-Dihydroxy-8,9-bis(2-hydroxypropyl)-7,10-dimethoxy-perylo[1,12-def]-1,3-dioxepin-6,11-dione, 6,11-Dihydroxy-8,9-bis(2-hydroxypropyl)-7,10-dimethoxy-2H-perylo[1,12-def][1,3]dioxepine-5,12-dione, 6,12-Dihydroxy-8,9-bis(2-hydroxypropyl)-7,10-dimethoxyperyleno[1,12-def][1,3]dioxepine-5,11-dione, 6,12-Dihydroxy-8,9-bis(2-hydroxypropyl)-7,10-dimethoxyperylo[1,12-def][1,3]dioxepine-5,11-dione # |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,19-dihydroxy-5,21-bis(2-hydroxypropyl)-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C29H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXLWQNCWIIZUQT-UHFFFAOYSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -7.157 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.376 |
| Compound Name | Cercosporin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7393925794871805 |
| Inchi | InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3 |
| Smiles | CC(CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)CC(C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients