EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID701102927

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID701102927


InChI Key	CZQLULNMKQAIQL-GZSSMBGUSA-N
Smiles	C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(C3=O)/COC(=O)[C@]1(C)O)C
InChI	InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1

InChI Key

CZQLULNMKQAIQL-GZSSMBGUSA-N

Smiles

C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(C3=O)/COC(=O)[C@]1(C)O)C

InChI

InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1

Property Name	Value
Molecular Formula	C19H27NO7
Molecular Weight	381.18
AlogP	0.22
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Polar Surface Area	105.67
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H27NO7

Molecular Weight

381.18

AlogP

0.22

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Polar Surface Area

105.67

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	16958-29-5
NORMAN SUSDAT
PubChem	6438142
ChemSpider	4942634.0

Resources

Reference

CAS NUMBER

16958-29-5

NORMAN SUSDAT

PubChem

6438142

ChemSpider

4942634.0

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

(1R,2′S,3′S,6R,7R)-7-HYDROXY-3′,6,7,14-TETRAMETHYLSPIRO[2,9-DIOXA-14-AZABICYCLO[9.5.1]HEPTADEC-11-ENE-4,2′-OXIRANE]-3,8,17-TRIONE (OTOSENINE)

Structure

Physicochemical Descriptors

Cross References