EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P7K44M64CW
EPA CompTox	DTXSID30201760

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P7K44M64CW

EPA CompTox

DTXSID30201760


InChI Key	NREAGDHHMSOWKZ-UHFFFAOYSA-N
Smiles	CC1OC(CC(O)C1OC2CC(O)C(OC3CC(O)C(OC(C)=O)C(C)O3)C(C)O2)OC4CCC5(C)C(CCC6C5CC(O)C7(C)C(CCC67O)C8=CC(=O)OC8)C4
InChI	InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3

InChI Key

NREAGDHHMSOWKZ-UHFFFAOYSA-N

Smiles

CC1OC(CC(O)C1OC2CC(O)C(OC3CC(O)C(OC(C)=O)C(C)O3)C(C)O2)OC4CCC5(C)C(CCC6C5CC(O)C7(C)C(CCC67O)C8=CC(=O)OC8)C4

InChI

InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,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	5355-48-6
NORMAN SUSDAT
FDA SRS	P7K44M64CW
PubChem	108057
ChemSpider	8525936.0

Resources

Reference

CAS NUMBER

5355-48-6

NORMAN SUSDAT

FDA SRS

P7K44M64CW

PubChem

108057

ChemSpider

8525936.0

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

BETA-ACETYLDIGOXIN

Structure

Physicochemical Descriptors

Cross References