EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90968504

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90968504


InChI Key	QWTDCDSWAVIWER-DVZRJHCKSA-N
Smiles	O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6)CCC5(C)C4CCC23C
InChI	InChI=1/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3

InChI Key

QWTDCDSWAVIWER-DVZRJHCKSA-N

Smiles

O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6)CCC5(C)C4CCC23C

InChI

InChI=1/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3

Property Name	Value
Molecular Formula	C31H46O9
Molecular Weight	562.31
AlogP	3.03
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	131.75
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H46O9

Molecular Weight

562.31

AlogP

3.03

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

131.75

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	53735-71-0
NORMAN SUSDAT
PubChem	21117864

Resources

Reference

CAS NUMBER

53735-71-0

NORMAN SUSDAT

PubChem

21117864

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

(3ß,5ß,16ß)-3-[(2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL)OXY]-14,16-DIHYDROXYCARD-20(22)-ENOLIDE 16-ACETATE

Structure

Physicochemical Descriptors

Cross References