EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W8DT67027W
EPA CompTox	DTXSID4058239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W8DT67027W

EPA CompTox

DTXSID4058239


InChI Key	ZFUKERYTFURFGA-ZTLRWMRRSA-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]1O
InChI	InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13?/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1

InChI Key

ZFUKERYTFURFGA-ZTLRWMRRSA-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]1O

InChI

InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13?/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1

Property Name	Value
Molecular Formula	C47H70O14
Molecular Weight	858.48
AlogP	4.99
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	170.06
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C47H70O14

Molecular Weight

858.48

AlogP

4.99

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

170.06

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	65195-56-4
NORMAN SUSDAT
FDA SRS	W8DT67027W
PubChem	69305103
ChemSpider	32701402.0

Resources

Reference

CAS NUMBER

65195-56-4

NORMAN SUSDAT

FDA SRS

W8DT67027W

PubChem

69305103

ChemSpider

32701402.0

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

AVERMECTIN B1B

Structure

Physicochemical Descriptors

Cross References