EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8072378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8072378


InChI Key	DPTMQBNDOLAEOQ-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)Oc1cc2c3c(ccc4c5c6c(c(OC(=O)CCCCCC)cc7c8ccccc8C(=O)c(cc5)c67)c1c34)C(=O)c1c2cccc1
InChI	InChI=1S/C48H40O6/c1-3-5-7-9-19-39(49)53-37-25-35-27-15-11-13-17-31(27)47(51)33-23-21-29-30-22-24-34-42-36(28-16-12-14-18-32(28)48(34)52)26-38(54-40(50)20-10-8-6-4-2)46(44(30)42)45(37)43(29)41(33)35/h11-18,21-26H,3-10,19-20H2,1-2H3

InChI Key

DPTMQBNDOLAEOQ-UHFFFAOYSA-N

Smiles

CCCCCCC(=O)Oc1cc2c3c(ccc4c5c6c(c(OC(=O)CCCCCC)cc7c8ccccc8C(=O)c(cc5)c67)c1c34)C(=O)c1c2cccc1

InChI

InChI=1S/C48H40O6/c1-3-5-7-9-19-39(49)53-37-25-35-27-15-11-13-17-31(27)47(51)33-23-21-29-30-22-24-34-42-36(28-16-12-14-18-32(28)48(34)52)26-38(54-40(50)20-10-8-6-4-2)46(44(30)42)45(37)43(29)41(33)35/h11-18,21-26H,3-10,19-20H2,1-2H3

Property Name	Value
Molecular Formula	C48H40O6
Molecular Weight	712.28
AlogP	11.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	86.74
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C48H40O6

Molecular Weight

712.28

AlogP

11.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

86.74

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	71550-34-0
NORMAN SUSDAT
PubChem	172826
ChemSpider	150951.0

Resources

Reference

CAS NUMBER

71550-34-0

NORMAN SUSDAT

PubChem

172826

ChemSpider

150951.0

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...

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Last update: Monday, 3 November 2025

16,17-DIHYDROXYVIOLANTHRONE DIHEPTANOATE

Structure

Physicochemical Descriptors

Cross References