EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30185410

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30185410


InChI Key	OEKBFEWOXPXFSB-VVSTWUKXSA-N
Smiles	CC1OC(OCC2OC(Oc3c(oc4cc(OCCO)cc(OCCO)c4c3=O)c3cc(O)c(OCCO)cc3)C(O)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-19(47-9-6-36)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(17(37)10-15)46-8-5-35/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24-,26-,27+,28+,29+,32-,33+/m0/s1

InChI Key

OEKBFEWOXPXFSB-VVSTWUKXSA-N

Smiles

CC1OC(OCC2OC(Oc3c(oc4cc(OCCO)cc(OCCO)c4c3=O)c3cc(O)c(OCCO)cc3)C(O)C(O)C2O)C(O)C(O)C1O

InChI

InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-19(47-9-6-36)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(17(37)10-15)46-8-5-35/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24-,26-,27+,28+,29+,32-,33+/m0/s1

Property Name	Value
Molecular Formula	C33H42O19
Molecular Weight	742.23
AlogP	-2.69
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	15.0
Polar Surface Area	297.12
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C33H42O19

Molecular Weight

742.23

AlogP

-2.69

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

15.0

Polar Surface Area

297.12

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	31511-30-5
NORMAN SUSDAT
PubChem	10078729
ChemSpider	21229739.0

Resources

Reference

CAS NUMBER

31511-30-5

NORMAN SUSDAT

PubChem

10078729

ChemSpider

21229739.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

EINECS 250-670-5

Structure

Physicochemical Descriptors

Cross References