Dataset
Gossypol 600 MHz CDCl3 DMSOd6 NMR data.cosy
Chemical Info
InChI | InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 |
---|---|
SMILES | CC1=CC2=C(C(O)=C1C1=C(O)C3=C(C=C1C)C(C(C)C)=C(O)C(O)=C3C=O)C(C=O)=C(O)C(O)=C2C(C)C |
InChI Key | QBKSWRVVCFFDOT-UHFFFAOYSA-N |
Molecular Formula | C30H30O8 |
Exact Mass | 518.600 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p33.s213.d1140 |
License URL | https://creativecommons.org/publicdomain/zero/1.0/legalcode |
Source | https://nmrxiv.org/D1140 |
Version | |
Author | Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T17:01:28.538455 |
MetadataModified | 2024-09-23T09:37:00.378795 |
MetadataPublished | 2023-12-21 14:26:13 |
Field | Value |
---|---|
Measurement Technique | correlation spectroscopy |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
C07667 | KEGG Ligand |
CHEMBL51483 | ChEMBL |
12013187 | PubChem: Drugs of the Future |
538892 | eMolecules |
14811578 | PubChem: Thomson Pharma |
60059370 | NMRShiftDB |
GO3 | PDBe |
PD000766 | ProbesDrugs |
259761 | Brenda |
DB17379 | DrugBank |
LSM-6229 | LINCS |
12542-36-8 | ACToR |
20300-26-9 | ACToR |
90141-22-3 | ACToR |
303-45-7 | ACToR |
SCHEMBL3939 | SureChEMBL |
3503 | PubChem |
J2.536.109A | Nikkaji |
BEMLOU | CCDC |
MCULE-2539927675 | Mcule |
4204 | Guide to Pharmacology |
J21.393D | Nikkaji |
J126.059F | Nikkaji |
J2.536.108C | Nikkaji |
ZINC000003775575 | ZINC |
26565 | Brenda |
194493 | Brenda |
DB13044 | DrugBank |
6331 | Brenda |
6332 | Brenda |
HMDB0040723 | Human Metabolome Database |
XNA7DR63CQ | FDA SRS |
8DY2X8LXW4 | FDA SRS |
CB2770457 | ChemicalBook |
226489 | Brenda |
222906 | Brenda |
40112-23-0 | ACToR |
Gossypol | Selleck |
GOSSYPOL | clinicaltrials |
224658 | Brenda |
1825 | Brenda |
KAV15B369O | FDA SRS |
DTXSID5023110 | EPA CompTox Dashboard |
LMPR0103330002 | LipidMaps |
1328 | DrugCentral |
46555 | BindingDB |
23223 | BindingDB |
HY-13407 | MedChemExpress |
The data in this table is sourced from UniChem at EBI. |