EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3K1B4B63D0
EPA CompTox	DTXSID201016933

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3K1B4B63D0

EPA CompTox

DTXSID201016933


InChI Key	MUAOHYJGHYFDSA-RFUYTIRJSA-N
Smiles	CCCCC1C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC3C(O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O
InChI	InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)/b6-5+,9-7+,10-8+,14-11+,16-15+/t21-,22?,23?,24?,25?,26?,27?,28?,30?,31+,32-,33+,35+,36?/m1/s1

InChI Key

MUAOHYJGHYFDSA-RFUYTIRJSA-N

Smiles

CCCCC1C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC3C(O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O

InChI

InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)/b6-5+,9-7+,10-8+,14-11+,16-15+/t21-,22?,23?,24?,25?,26?,27?,28?,30?,31+,32-,33+,35+,36?/m1/s1

Property Name	Value
Molecular Formula	C36H53N1O13
Molecular Weight	707.35
AlogP	1.29
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	230.99
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C36H53N1O13

Molecular Weight

707.35

AlogP

1.29

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

230.99

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	13058-67-8
NORMAN SUSDAT
FDA SRS	3K1B4B63D0
PubChem	9874985
ChemSpider	16735879.0

Resources

Reference

CAS NUMBER

13058-67-8

NORMAN SUSDAT

FDA SRS

3K1B4B63D0

PubChem

9874985

ChemSpider

16735879.0

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

ETRUSCOMYCIN

Structure

Physicochemical Descriptors

Cross References