EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3952621T3O

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3952621T3O


InChI Key	FQVHOULQCKDUCY-IANRQXQSSA-N
Smiles	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2OC2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(OC(=O)CC(C)C)C(C)O4)C(C3O)N(C)C)OC(C)=O
InChI	InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/t22-,23-,24?,25?,27+,29?,30+,31-,34?,35?,36?,37?,38+,39+,40?,41?,42?/m1/s1

InChI Key

FQVHOULQCKDUCY-IANRQXQSSA-N

Smiles

CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2OC2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(OC(=O)CC(C)C)C(C)O4)C(C3O)N(C)C)OC(C)=O

InChI

InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/t22-,23-,24?,25?,27+,29?,30+,31-,34?,35?,36?,37?,38+,39+,40?,41?,42?/m1/s1

Property Name	Value
Molecular Formula	C42H67N1O16
Molecular Weight	841.45
AlogP	2.43
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	215.42
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C42H67N1O16

Molecular Weight

841.45

AlogP

2.43

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

215.42

Heavy Atoms

59.0

Resources	Reference
NORMAN SUSDAT
FDA SRS	3952621T3O

Resources

Reference

NORMAN SUSDAT

FDA SRS

3952621T3O

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

CARBOMYCIN

Structure

Physicochemical Descriptors

Cross References