EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50939790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50939790


InChI Key	NQOMDNMTNVQXRR-WQLPVBBFSA-N
Smiles	O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6)CCC5(C)C4CCC23C
InChI	InChI=1/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3

InChI Key

NQOMDNMTNVQXRR-WQLPVBBFSA-N

Smiles

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(O)C6)CCC5(C)C4CCC23C

InChI

InChI=1/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3

Property Name	Value
Molecular Formula	C29H44O7
Molecular Weight	504.31
AlogP	3.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	105.45
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H44O7

Molecular Weight

504.31

AlogP

3.49

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

105.45

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	18404-43-8
NORMAN SUSDAT
PubChem	11961867

Resources

Reference

CAS NUMBER

18404-43-8

NORMAN SUSDAT

PubChem

11961867

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...

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Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References