EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0502PUN0GT

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0502PUN0GT


InChI Key	YCAZFHUABUMOIM-JUBNYKKYSA-N
Smiles	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C
InChI	InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1

InChI Key

YCAZFHUABUMOIM-JUBNYKKYSA-N

Smiles

CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C

InChI

InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1

Property Name	Value
Molecular Formula	C32H45N1O7
Molecular Weight	555.32
AlogP	5.39
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	106.81
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C32H45N1O7

Molecular Weight

555.32

AlogP

5.39

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

106.81

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	129496-10-2
NORMAN SUSDAT
FDA SRS	0502PUN0GT
PubChem	11706697
ChemSpider	9881420.0

Resources

Reference

CAS NUMBER

129496-10-2

NORMAN SUSDAT

FDA SRS

0502PUN0GT

PubChem

11706697

ChemSpider

9881420.0

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

MILBEMYCIN OXIME

Structure

Physicochemical Descriptors

Cross References