EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	23298I791N

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

23298I791N


InChI Key	GSTCPEBQYSOEHV-QNDFHXLGSA-N
Smiles	OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O;Oc1ccc(cc1)CCC(=O)c2c(O)cc(cc2O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
InChI	InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

InChI Key

GSTCPEBQYSOEHV-QNDFHXLGSA-N

Smiles

OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O;Oc1ccc(cc1)CCC(=O)c2c(O)cc(cc2O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

InChI

InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

Property Name	Value
Molecular Formula	C21H24O10
Molecular Weight	436.14
AlogP	-0.2
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	177.14
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H24O10

Molecular Weight

436.14

AlogP

-0.2

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

177.14

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	4192-90-9
NORMAN SUSDAT
FDA SRS	23298I791N

Resources

Reference

CAS NUMBER

4192-90-9

NORMAN SUSDAT

FDA SRS

23298I791N

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

TRILOBATIN

Structure

Physicochemical Descriptors

Cross References