EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V0YM2B16TS
EPA CompTox	DTXSID8045856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V0YM2B16TS

EPA CompTox

DTXSID8045856


InChI Key	VTCREYDLZYKOEO-UHFFFAOYNA-N
Smiles	OC(=O)CN(CC(=O)O)Cc1cc2c(Oc3c(cc(CN(CC(=O)O)CC(=O)O)c(O)c3)C32OC(=O)c2c3cccc2)cc1O
InChI	InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChI Key

VTCREYDLZYKOEO-UHFFFAOYNA-N

Smiles

OC(=O)CN(CC(=O)O)Cc1cc2c(Oc3c(cc(CN(CC(=O)O)CC(=O)O)c(O)c3)C32OC(=O)c2c3cccc2)cc1O

InChI

InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

Property Name	Value
Molecular Formula	C30H26N2O13
Molecular Weight	622.14
AlogP	1.61
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	231.67
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C30H26N2O13

Molecular Weight

622.14

AlogP

1.61

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

231.67

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	1461-15-0
NORMAN SUSDAT
FDA SRS	V0YM2B16TS
ChemSpider	58589.0

Resources

Reference

CAS NUMBER

1461-15-0

NORMAN SUSDAT

FDA SRS

V0YM2B16TS

ChemSpider

58589.0

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

OFTASCEINE

Structure

Physicochemical Descriptors

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