EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90209424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90209424


InChI Key	UPTFTWONNQNOMG-JRXLSPJQSA-N
Smiles	CCN(CC)Cc1c(O)cc2oc(c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
InChI	InChI=1S/C32H41NO16/c1-4-33(5-2)10-14-16(35)9-18-20(22(14)38)24(40)30(29(47-18)13-6-7-15(34)17(36)8-13)49-32-28(44)26(42)23(39)19(48-32)11-45-31-27(43)25(41)21(37)12(3)46-31/h6-9,12,19,21,23,25-28,31-32,34-39,41-44H,4-5,10-11H2,1-3H3/t12-,19+,21-,23+,25+,26-,27+,28+,31+,32-/m0/s1

InChI Key

UPTFTWONNQNOMG-JRXLSPJQSA-N

Smiles

CCN(CC)Cc1c(O)cc2oc(c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O

InChI

InChI=1S/C32H41NO16/c1-4-33(5-2)10-14-16(35)9-18-20(22(14)38)24(40)30(29(47-18)13-6-7-15(34)17(36)8-13)49-32-28(44)26(42)23(39)19(48-32)11-45-31-27(43)25(41)21(37)12(3)46-31/h6-9,12,19,21,23,25-28,31-32,34-39,41-44H,4-5,10-11H2,1-3H3/t12-,19+,21-,23+,25+,26-,27+,28+,31+,32-/m0/s1

Property Name	Value
Molecular Formula	C32H41N1O16
Molecular Weight	695.24
AlogP	-0.85
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	272.67
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C32H41N1O16

Molecular Weight

695.24

AlogP

-0.85

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

272.67

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	60619-55-8
NORMAN SUSDAT
PubChem	5485265
ChemSpider	4588672.0

Resources

Reference

CAS NUMBER

60619-55-8

NORMAN SUSDAT

PubChem

5485265

ChemSpider

4588672.0

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

3-((6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSYL)OXY)-6-((DIETHYLAMINO)METHYL)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE

Structure

Physicochemical Descriptors

Cross References