EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J91D5GN5AT
EPA CompTox	DTXSID0046856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J91D5GN5AT

EPA CompTox

DTXSID0046856


InChI Key	FEPMHVLSLDOMQC-IYPFLVAKSA-N
Smiles	CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C
InChI	InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1

InChI Key

FEPMHVLSLDOMQC-IYPFLVAKSA-N

Smiles

CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C

InChI

InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1

Property Name	Value
Molecular Formula	C43H49N7O10
Molecular Weight	823.35
AlogP	3.46
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	235.19
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C43H49N7O10

Molecular Weight

823.35

AlogP

3.46

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

235.19

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	23152-29-6
NORMAN SUSDAT
FDA SRS	J91D5GN5AT
PubChem	5388936
ChemSpider	4534976.0

Resources

Reference

CAS NUMBER

23152-29-6

NORMAN SUSDAT

FDA SRS

J91D5GN5AT

PubChem

5388936

ChemSpider

4534976.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

VIRGINIAMYCIN S1

Structure

Physicochemical Descriptors

Cross References