EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	VYS174Q62V
EPA CompTox	DTXSID30891842

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

VYS174Q62V

EPA CompTox

DTXSID30891842


InChI Key	GFLMBFRNOPTZDK-CMBQYIQPSA-N
Smiles	CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C
InChI	InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1

InChI Key

GFLMBFRNOPTZDK-CMBQYIQPSA-N

Smiles

CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C

InChI

InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1

Property Name	Value
Molecular Formula	C15H22O4
Molecular Weight	266.15
AlogP	1.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	58.92
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H22O4

Molecular Weight

266.15

AlogP

1.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

58.92

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	90044-33-0
NORMAN SUSDAT
FDA SRS	VYS174Q62V
PubChem	5459101
ChemSpider	10212194.0

Resources

Reference

CAS NUMBER

90044-33-0

NORMAN SUSDAT

FDA SRS

VYS174Q62V

PubChem

5459101

ChemSpider

10212194.0

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

SAMBUCINOL

Structure

Physicochemical Descriptors

Cross References