EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70157530

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70157530


InChI Key	OBKKEZLIABHSGY-DOYQYKRZSA-N
Smiles	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23?,24?,25+,26-,27+/m0/s1

InChI Key

OBKKEZLIABHSGY-DOYQYKRZSA-N

Smiles

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23?,24?,25+,26-,27+/m0/s1

Property Name	Value
Molecular Formula	C27H32O15
Molecular Weight	596.17
AlogP	-1.46
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	245.29
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C27H32O15

Molecular Weight

596.17

AlogP

-1.46

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

245.29

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	13241-32-2
NORMAN SUSDAT
PubChem	114627
ChemSpider	102656.0

Resources

Reference

CAS NUMBER

13241-32-2

NORMAN SUSDAT

PubChem

114627

ChemSpider

102656.0

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

NEOERIOCITRIN

Structure

Physicochemical Descriptors

Cross References