EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OA5C88H3L0
EPA CompTox	DTXSID60927668

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OA5C88H3L0

EPA CompTox

DTXSID60927668


InChI Key	ARGKVCXINMKCAZ-UZRWAPQLSA-N
Smiles	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
InChI	InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChI Key

ARGKVCXINMKCAZ-UZRWAPQLSA-N

Smiles

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

InChI

InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Property Name	Value
Molecular Formula	C28H34O15
Molecular Weight	610.19
AlogP	-1.16
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	234.29
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C28H34O15

Molecular Weight

610.19

AlogP

-1.16

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

234.29

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	13241-33-3
NORMAN SUSDAT
FDA SRS	OA5C88H3L0
PubChem	442439
ChemSpider	203119.0

Resources

Reference

CAS NUMBER

13241-33-3

NORMAN SUSDAT

FDA SRS

OA5C88H3L0

PubChem

442439

ChemSpider

203119.0

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

NEOHESPERIDIN

Structure

Physicochemical Descriptors

Cross References