EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VH4BN8F5Z5
EPA CompTox	DTXSID3041033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VH4BN8F5Z5

EPA CompTox

DTXSID3041033


InChI Key	YJXDGWUNRYLINJ-POZBICLPSA-N
Smiles	CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C
InChI	InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17?,18?,20-,21+,22-,25-,26+,27+,28-/m1/s1

InChI Key

YJXDGWUNRYLINJ-POZBICLPSA-N

Smiles

CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C

InChI

InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17?,18?,20-,21+,22-,25-,26+,27+,28-/m1/s1

Property Name	Value
Molecular Formula	C28H34O7
Molecular Weight	482.23
AlogP	4.56
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	2.0
Polar Surface Area	95.34
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H34O7

Molecular Weight

482.23

AlogP

4.56

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

2.0

Polar Surface Area

95.34

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	2753-30-2
NORMAN SUSDAT
FDA SRS	VH4BN8F5Z5
PubChem	5701985
ChemSpider	3340.0

Resources

Reference

CAS NUMBER

2753-30-2

NORMAN SUSDAT

FDA SRS

VH4BN8F5Z5

PubChem

5701985

ChemSpider

3340.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

GEDUNIN

Structure

Physicochemical Descriptors

Cross References