EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6E9E3X300A
EPA CompTox	DTXSID60417690

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6E9E3X300A

EPA CompTox

DTXSID60417690


InChI Key	NWPIUETWDSWOKV-BBHKOLKQSA-N
Smiles	CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4O)C3=O)O)[C@H]1OC5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N(C)C)O
InChI	InChI=1S/C36H48N2O12/c1-8-36(46)14-21(49-22-12-18(37(4)5)29(40)15(2)47-22)25-28(35(36)50-23-13-19(38(6)7)30(41)16(3)48-23)34(45)26-27(33(25)44)32(43)24-17(31(26)42)10-9-11-20(24)39/h9-11,15-16,18-19,21-23,29-30,35,39-41,44-46H,8,12-14H2,1-7H3/t15-,16-,18-,19-,21-,22-,23?,29+,30+,35+,36+/m0/s1

InChI Key

NWPIUETWDSWOKV-BBHKOLKQSA-N

Smiles

CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4O)C3=O)O)[C@H]1OC5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N(C)C)O

InChI

InChI=1S/C36H48N2O12/c1-8-36(46)14-21(49-22-12-18(37(4)5)29(40)15(2)47-22)25-28(35(36)50-23-13-19(38(6)7)30(41)16(3)48-23)34(45)26-27(33(25)44)32(43)24-17(31(26)42)10-9-11-20(24)39/h9-11,15-16,18-19,21-23,29-30,35,39-41,44-46H,8,12-14H2,1-7H3/t15-,16-,18-,19-,21-,22-,23?,29+,30+,35+,36+/m0/s1

Property Name	Value
Molecular Formula	C36H48N2O12
Molecular Weight	700.32
AlogP	2.09
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	198.92
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C36H48N2O12

Molecular Weight

700.32

AlogP

2.09

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

198.92

Heavy Atoms

50.0

Resources	Reference
NORMAN SUSDAT
FDA SRS	6E9E3X300A
PubChem	20055012
ChemSpider	16735996.0

Resources

Reference

NORMAN SUSDAT

FDA SRS

6E9E3X300A

PubChem

20055012

ChemSpider

16735996.0

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

RHODOMYCIN A

Structure

Physicochemical Descriptors

Cross References