EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N7TD9J649B
EPA CompTox	DTXSID6022478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N7TD9J649B

EPA CompTox

DTXSID6022478


InChI Key	DFPMSGMNTNDNHN-ZPHOTFPESA-N
Smiles	O=C4c5c(O)cc(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)cc5OC(c3ccc(O)cc3)C4
InChI	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

InChI Key

DFPMSGMNTNDNHN-ZPHOTFPESA-N

Smiles

O=C4c5c(O)cc(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)cc5OC(c3ccc(O)cc3)C4

InChI

InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

Property Name	Value
Molecular Formula	C27H32O14
Molecular Weight	580.18
AlogP	-1.17
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	225.06
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C27H32O14

Molecular Weight

580.18

AlogP

-1.17

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

225.06

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	10236-47-2
NORMAN SUSDAT
FDA SRS	N7TD9J649B
PubChem	4441
ChemSpider	390868.0

Resources

Reference

CAS NUMBER

10236-47-2

NORMAN SUSDAT

FDA SRS

N7TD9J649B

PubChem

4441

ChemSpider

390868.0

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

NARINGIN

Structure

Physicochemical Descriptors

Cross References