EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20215119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20215119


InChI Key	LYGPBZVKGHHTIE-HUBYJIGHSA-N
Smiles	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c3oc(cc(=O)c3c(O)cc2O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25+,26+,27?/m0/s1

InChI Key

LYGPBZVKGHHTIE-HUBYJIGHSA-N

Smiles

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c3oc(cc(=O)c3c(O)cc2O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25+,26+,27?/m0/s1

Property Name	Value
Molecular Formula	C27H30O14
Molecular Weight	578.16
AlogP	-1.06
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	5.0
Polar Surface Area	239.97
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C27H30O14

Molecular Weight

578.16

AlogP

-1.06

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

5.0

Polar Surface Area

239.97

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	64820-99-1
NORMAN SUSDAT
PubChem	5282151
ChemSpider	16736533.0

Resources

Reference

CAS NUMBER

64820-99-1

NORMAN SUSDAT

PubChem

5282151

ChemSpider

16736533.0

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

VITEXIN-2''-RHAMNOSIDE

Structure

Physicochemical Descriptors

Cross References