EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E36843J982
EPA CompTox	DTXSID00958916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E36843J982

EPA CompTox

DTXSID00958916


InChI Key	LYKFTVCDYGGLGW-BFHYXJOUSA-N
Smiles	Cc1cc2cc3c(c(c2c(=O)n1N)O)-c4c5c(c6c(=O)c7c(oc6c4O)[C@@H](CC[C@@H]7O)OC)OCO[C@@H]5C3
InChI	InChI=1S/C27H24N2O9/c1-9-5-10-6-11-7-14-18-19(15(11)21(31)16(10)27(34)29(9)28)23(33)26-20(25(18)37-8-36-14)22(32)17-12(30)3-4-13(35-2)24(17)38-26/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1

InChI Key

LYKFTVCDYGGLGW-BFHYXJOUSA-N

Smiles

Cc1cc2cc3c(c(c2c(=O)n1N)O)-c4c5c(c6c(=O)c7c(oc6c4O)[C@@H](CC[C@@H]7O)OC)OCO[C@@H]5C3

InChI

InChI=1S/C27H24N2O9/c1-9-5-10-6-11-7-14-18-19(15(11)21(31)16(10)27(34)29(9)28)23(33)26-20(25(18)37-8-36-14)22(32)17-12(30)3-4-13(35-2)24(17)38-26/h5-6,12-14,30-31,33H,3-4,7-8,28H2,1-2H3/t12-,13+,14+/m0/s1

Property Name	Value
Molecular Formula	C27H24N2O9
Molecular Weight	520.15
AlogP	2.69
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	166.61
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H24N2O9

Molecular Weight

520.15

AlogP

2.69

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

166.61

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	37895-35-5
NORMAN SUSDAT
FDA SRS	E36843J982
PubChem	20054819
ChemSpider	16735647.0

Resources

Reference

CAS NUMBER

37895-35-5

NORMAN SUSDAT

FDA SRS

E36843J982

PubChem

20054819

ChemSpider

16735647.0

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

ALBOFUNGIN

Structure

Physicochemical Descriptors

Cross References