EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3X476D83QV
EPA CompTox	DTXSID3025706

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3X476D83QV

EPA CompTox

DTXSID3025706


InChI Key	ITVGXXMINPYUHD-CUVHLRMHSA-N
Smiles	O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O
InChI	InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

InChI Key

ITVGXXMINPYUHD-CUVHLRMHSA-N

Smiles

O([C@H]1[C@H](O[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@H]([C@H](O)[C@H](O1)CO)O)c1cc(c(C(CCc2cc(c(OC)cc2)O)=O)c(c1)O)O

InChI

InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Property Name	Value
Molecular Formula	C28H36O15
Molecular Weight	612.21
AlogP	-1.34
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	10.0
Polar Surface Area	245.29
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C28H36O15

Molecular Weight

612.21

AlogP

-1.34

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

10.0

Polar Surface Area

245.29

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	20702-77-6
NORMAN SUSDAT
FDA SRS	3X476D83QV
PubChem	30231
ChemSpider	28072.0

Resources

Reference

CAS NUMBER

20702-77-6

NORMAN SUSDAT

FDA SRS

3X476D83QV

PubChem

30231

ChemSpider

28072.0

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 DIHYDROCHALCONE

Structure

Physicochemical Descriptors

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