EcoDrugPlus


Synonyms	Gossypol acetate Gossypol acetic acid NSC-19048
Status
Molecule Category	Free-form
UNII	S7RL72610R
EPA CompTox	DTXSID10184744


InChI Key	LJKDPUCDUDLUOM-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C
InChI	InChI=1S/C42H42O14/c1-17(2)31-27-13-19(5)33(39(53-23(9)47)35(27)29(15-43)37(51-21(7)45)41(31)55-25(11)49)34-20(6)14-28-32(18(3)4)42(56-26(12)50)38(52-22(8)46)30(16-44)36(28)40(34)54-24(10)48/h13-18H,1-12H3

Property Name	Value
Molecular Formula	C42H42O14
Molecular Weight	770.78
AlogP	7.7
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	11.0
Polar Surface Area	191.94
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	56.0

Resources	Reference
ChEMBL	CHEMBL447686
FDA SRS	S7RL72610R
PubChem	227456
ZINC	ZINC000095542830

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GOSSYPOL ACETIC ACID

Structure

Physicochemical Descriptors

Related Entries

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