EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	755V48P1HV
EPA CompTox	DTXSID00231837

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

755V48P1HV

EPA CompTox

DTXSID00231837


InChI Key	MVWPTZQHBOWRTF-MVEITQORSA-N
Smiles	CC=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12
InChI	InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+/m1/s1

InChI Key

MVWPTZQHBOWRTF-MVEITQORSA-N

Smiles

CC=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12

InChI

InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+/m1/s1

Property Name	Value
Molecular Formula	C20H31NO6
Molecular Weight	381.22
AlogP	1.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	96.3
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H31NO6

Molecular Weight

381.22

AlogP

1.19

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

96.3

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	82535-76-0
NORMAN SUSDAT
FDA SRS	755V48P1HV
PubChem	6440700
ChemSpider	4944953.0

Resources

Reference

CAS NUMBER

82535-76-0

NORMAN SUSDAT

FDA SRS

755V48P1HV

PubChem

6440700

ChemSpider

4944953.0

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

MYOSCORPINE

Structure

Physicochemical Descriptors

Cross References