EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	75RT1VGM60
EPA CompTox	DTXSID50417725

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

75RT1VGM60

EPA CompTox

DTXSID50417725


InChI Key	PEFASEPMJYRQBW-HKWQTAEVSA-N
Smiles	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
InChI	InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

InChI Key

PEFASEPMJYRQBW-HKWQTAEVSA-N

Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

Property Name	Value
Molecular Formula	C33H40O19
Molecular Weight	740.22
AlogP	-2.89
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	8.0
Polar Surface Area	308.12
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C33H40O19

Molecular Weight

740.22

AlogP

-2.89

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

8.0

Polar Surface Area

308.12

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	301-19-9
NORMAN SUSDAT
FDA SRS	75RT1VGM60
PubChem	5281693
ChemSpider	4445010.0

Resources

Reference

CAS NUMBER

301-19-9

NORMAN SUSDAT

FDA SRS

75RT1VGM60

PubChem

5281693

ChemSpider

4445010.0

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

ROBININ

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