EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HS0H395E3O
EPA CompTox	DTXSID20930431

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HS0H395E3O

EPA CompTox

DTXSID20930431


InChI Key	PONPPNYZKHNPKZ-RYBWXQSLSA-N
Smiles	Cc1ccc2c3c1c(=O)oc4c3c(c(c5c4c(ccc5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)c(=O)o2
InChI	InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1

InChI Key

PONPPNYZKHNPKZ-RYBWXQSLSA-N

Smiles

Cc1ccc2c3c1c(=O)oc4c3c(c(c5c4c(ccc5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)c(=O)o2

InChI

InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1

Property Name	Value
Molecular Formula	C32H32O14
Molecular Weight	640.18
AlogP	1.37
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	207.72
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C32H32O14

Molecular Weight

640.18

AlogP

1.37

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

207.72

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	6377-18-0
NORMAN SUSDAT
FDA SRS	HS0H395E3O
PubChem	5281394
ChemSpider	4444748.0

Resources

Reference

CAS NUMBER

6377-18-0

NORMAN SUSDAT

FDA SRS

HS0H395E3O

PubChem

5281394

ChemSpider

4444748.0

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

CHARTREUSIN

Structure

Physicochemical Descriptors

Cross References