EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70943298

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70943298


InChI Key	RNBLZKNCMWHSIG-UHFFFAOYSA-N
Smiles	O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(OC(=O)C)C23C
InChI	InChI=1/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3

InChI Key

RNBLZKNCMWHSIG-UHFFFAOYSA-N

Smiles

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(OC(=O)C)C23C

InChI

InChI=1/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3

Property Name	Value
Molecular Formula	C43H66O15
Molecular Weight	822.44
AlogP	2.79
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	209.13
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C43H66O15

Molecular Weight

822.44

AlogP

2.79

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

209.13

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	20991-71-3
NORMAN SUSDAT
PubChem	89409

Resources

Reference

CAS NUMBER

20991-71-3

NORMAN SUSDAT

PubChem

89409

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

CARD-20(22)-ENOLIDE, 12-(ACETYLOXY)-3-[(O-2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-O-2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL-(1<U+2192>4)-2,6-DIDEOXY-ß-D-RIBO-HEXOPYRANOSYL)OXY]-14-HYDROXY-, (3ß,5ß,12ß)-

Structure

Physicochemical Descriptors

Cross References