EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HBH2I685IU
EPA CompTox	DTXSID40197382

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HBH2I685IU

EPA CompTox

DTXSID40197382


InChI Key	YFVGIJBUXMQFOF-PJOVQGMDSA-N
Smiles	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)cc2O
InChI	InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

InChI Key

YFVGIJBUXMQFOF-PJOVQGMDSA-N

Smiles

COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)cc2O

InChI

InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

Property Name	Value
Molecular Formula	C28H32O14
Molecular Weight	592.18
AlogP	-0.8
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	217.97
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C28H32O14

Molecular Weight

592.18

AlogP

-0.8

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

217.97

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	480-36-4
NORMAN SUSDAT
FDA SRS	HBH2I685IU
PubChem	5317025
ChemSpider	4475957.0

Resources

Reference

CAS NUMBER

480-36-4

NORMAN SUSDAT

FDA SRS

HBH2I685IU

PubChem

5317025

ChemSpider

4475957.0

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

LINARIN

Structure

Physicochemical Descriptors

Cross References