EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	75KP30FD8O
EPA CompTox	DTXSID8037542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

75KP30FD8O

EPA CompTox

DTXSID8037542


InChI Key	WPNHOHPRXXCPRA-HEWAJIITSA-N
Smiles	CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@H]1NC(C)=O
InChI	InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14?/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1

InChI Key

WPNHOHPRXXCPRA-HEWAJIITSA-N

Smiles

CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@H]1NC(C)=O

InChI

InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14?/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1

Property Name	Value
Molecular Formula	C49H73N1O14
Molecular Weight	899.5
AlogP	5.97
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	182.42
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C49H73N1O14

Molecular Weight

899.5

AlogP

5.97

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

182.42

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	123997-26-2
NORMAN SUSDAT
FDA SRS	75KP30FD8O
PubChem	483927461
ChemSpider	4953133.0

Resources

Reference

CAS NUMBER

123997-26-2

NORMAN SUSDAT

FDA SRS

75KP30FD8O

PubChem

483927461

ChemSpider

4953133.0

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

EPRINOMECTIN

Structure

Physicochemical Descriptors

Cross References