EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	95N97KTI8K
EPA CompTox	DTXSID40192079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

95N97KTI8K

EPA CompTox

DTXSID40192079


InChI Key	DFPPNUOWRKIOKO-UHFFFAOYSA-N
Smiles	CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21CO
InChI	InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3

InChI Key

DFPPNUOWRKIOKO-UHFFFAOYSA-N

Smiles

CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21CO

InChI

InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3

Property Name	Value
Molecular Formula	C17H24O5
Molecular Weight	308.16
AlogP	1.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	68.29
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H24O5

Molecular Weight

308.16

AlogP

1.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

68.29

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	38818-66-5
NORMAN SUSDAT
FDA SRS	95N97KTI8K

Resources

Reference

CAS NUMBER

38818-66-5

NORMAN SUSDAT

FDA SRS

95N97KTI8K

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

15-DEACETYLCALONECTRIN

Structure

Physicochemical Descriptors

Cross References