EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10940428

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10940428


InChI Key	CWBZAESOUBENAP-IKACCGSXSA-N
Smiles	CC1OC(OC2C(O)C(O)C(CO)OC2Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O
InChI	InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1

InChI Key

CWBZAESOUBENAP-IKACCGSXSA-N

Smiles

CC1OC(OC2C(O)C(O)C(CO)OC2Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O

InChI

InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H34O14
Molecular Weight	582.19
AlogP	-1.35
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	9.0
Polar Surface Area	236.06
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C27H34O14

Molecular Weight

582.19

AlogP

-1.35

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

9.0

Polar Surface Area

236.06

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	18916-17-1
NORMAN SUSDAT
PubChem	42608892
ChemSpider	25070990.0

Resources

Reference

CAS NUMBER

18916-17-1

NORMAN SUSDAT

PubChem

42608892

ChemSpider

25070990.0

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

3,5-DIHYDROXY-4-[3-(4-HYDROXYPHENYL)PROPANOYL]PHENYL 2-O-(6-DEOXYHEXOPYRANOSYL)HEXOPYRANOSIDE

Structure

Physicochemical Descriptors

Cross References