EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	EC9K3C78V8
EPA CompTox	DTXSID70433341

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

EC9K3C78V8

EPA CompTox

DTXSID70433341


InChI Key	MGKCAFQXBAFOSW-UHFFFAOYSA-N
Smiles	CCC(C)C(=O)C12C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O
InChI	InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3

InChI Key

MGKCAFQXBAFOSW-UHFFFAOYSA-N

Smiles

CCC(C)C(=O)C12C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O

InChI

InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3

Property Name	Value
Molecular Formula	C36H54O4
Molecular Weight	550.4
AlogP	9.38
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	71.44
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H54O4

Molecular Weight

550.4

AlogP

9.38

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

71.44

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	143183-63-5
NORMAN SUSDAT
FDA SRS	EC9K3C78V8
PubChem	44427225
ChemSpider	59006794.0

Resources

Reference

CAS NUMBER

143183-63-5

NORMAN SUSDAT

FDA SRS

EC9K3C78V8

PubChem

44427225

ChemSpider

59006794.0

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

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Structure

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