EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	AP086P88M4
EPA CompTox	DTXSID50963595

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

AP086P88M4

EPA CompTox

DTXSID50963595


InChI Key	HQLLRHCTVDVUJB-OBHOOXMTSA-N
Smiles	C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C
InChI	InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1

InChI Key

HQLLRHCTVDVUJB-OBHOOXMTSA-N

Smiles

C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C

InChI

InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1

Property Name	Value
Molecular Formula	C20H28O4
Molecular Weight	332.2
AlogP	3.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	59.67
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H28O4

Molecular Weight

332.2

AlogP

3.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

59.67

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	465-92-9
NORMAN SUSDAT
FDA SRS	AP086P88M4
PubChem	73401
ChemSpider	66118.0

Resources

Reference

CAS NUMBER

465-92-9

NORMAN SUSDAT

FDA SRS

AP086P88M4

PubChem

73401

ChemSpider

66118.0

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

MARRUBIIN

Structure

Physicochemical Descriptors

Cross References