EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IAX93XCW6C
EPA CompTox	DTXSID60182790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IAX93XCW6C

EPA CompTox

DTXSID60182790


InChI Key	PLAPMLGJVGLZOV-VPRICQMDSA-N
Smiles	O=C1C=C(/Oc2c1c(O)cc(O)c2C3OC(CO)C(O)C(O)C3O)c4ccc(O)c(O)c4
InChI	InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1

InChI Key

PLAPMLGJVGLZOV-VPRICQMDSA-N

Smiles

O=C1C=C(/Oc2c1c(O)cc(O)c2C3OC(CO)C(O)C(O)C3O)c4ccc(O)c(O)c4

InChI

InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1

Property Name	Value
Molecular Formula	C21H20O11
Molecular Weight	448.1
AlogP	-0.2
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	3.0
Polar Surface Area	201.28
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H20O11

Molecular Weight

448.1

AlogP

-0.2

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

3.0

Polar Surface Area

201.28

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	28608-75-5
NORMAN SUSDAT
FDA SRS	IAX93XCW6C
PubChem	5281675
ChemSpider	4444994.0

Resources

Reference

CAS NUMBER

28608-75-5

NORMAN SUSDAT

FDA SRS

IAX93XCW6C

PubChem

5281675

ChemSpider

4444994.0

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

ORIENTIN

Structure

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