EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55W4525Q2E
EPA CompTox	DTXSID8036730

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55W4525Q2E

EPA CompTox

DTXSID8036730


InChI Key	YJQCOFNZVFGCAF-WPTOCQRYSA-N
Smiles	CC(C)CCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc(=O)[nH]c4=O)O)O)O)O)O
InChI	InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+/m1/s1

InChI Key

YJQCOFNZVFGCAF-WPTOCQRYSA-N

Smiles

CC(C)CCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc(=O)[nH]c4=O)O)O)O)O)O

InChI

InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+/m1/s1

Property Name	Value
Molecular Formula	C37H60N4O16
Molecular Weight	816.4
AlogP	-0.78
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	19.0
Polar Surface Area	319.06
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C37H60N4O16

Molecular Weight

816.4

AlogP

-0.78

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

19.0

Polar Surface Area

319.06

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	11089-65-9
NORMAN SUSDAT
FDA SRS	55W4525Q2E
PubChem	16220051
ChemSpider	17347361.0

Resources

Reference

CAS NUMBER

11089-65-9

NORMAN SUSDAT

FDA SRS

55W4525Q2E

PubChem

16220051

ChemSpider

17347361.0

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

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Structure

Physicochemical Descriptors

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