EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8MUY4P95B4
EPA CompTox	DTXSID00933642

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8MUY4P95B4

EPA CompTox

DTXSID00933642


InChI Key	NLAWPKPYBMEWIR-SKYQDXIQSA-N
Smiles	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
InChI	InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChI Key

NLAWPKPYBMEWIR-SKYQDXIQSA-N

Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O

InChI

InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Property Name	Value
Molecular Formula	C28H34O14
Molecular Weight	594.19
AlogP	-0.86
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	214.06
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C28H34O14

Molecular Weight

594.19

AlogP

-0.86

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

214.06

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	14941-08-3
NORMAN SUSDAT
FDA SRS	8MUY4P95B4
PubChem	442456
ChemSpider	390894.0

Resources

Reference

CAS NUMBER

14941-08-3

NORMAN SUSDAT

FDA SRS

8MUY4P95B4

PubChem

442456

ChemSpider

390894.0

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

PONCIRIN

Structure

Physicochemical Descriptors

Cross References