EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID901023400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID901023400


InChI Key	KFUFLYSBMNNJTF-WPIZZVNGNA-N
Smiles	C[C@H]1C/C(=CC=C/[C@@H](C(OC(=O)/C(=C/C(=C[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C
InChI	InChI=1/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/s2

InChI Key

KFUFLYSBMNNJTF-WPIZZVNGNA-N

Smiles

C[C@H]1C/C(=CC=C/[C@@H](C(OC(=O)/C(=C/C(=C[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C

InChI

InChI=1/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/s2

Property Name	Value
Molecular Formula	C44H65N1O13
Molecular Weight	815.45
AlogP	5.89
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	210.87
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C44H65N1O13

Molecular Weight

815.45

AlogP

5.89

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

210.87

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	88899-56-3
NORMAN SUSDAT
PubChem	23305242
ChemSpider	4945153.0

Resources

Reference

CAS NUMBER

88899-56-3

NORMAN SUSDAT

PubChem

23305242

ChemSpider

4945153.0

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

BAFILOMYCIN B1

Structure

Physicochemical Descriptors

Cross References