EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	W4E6HC3T2B
EPA CompTox	DTXSID20963769

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

W4E6HC3T2B

EPA CompTox

DTXSID20963769


InChI Key	NXCYBYJXCJWMRY-HFEOXJFHSA-N
Smiles	CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI	InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17?,19-,20-,21+,22+/m1/s1

InChI Key

NXCYBYJXCJWMRY-HFEOXJFHSA-N

Smiles

CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O

InChI

InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17?,19-,20-,21+,22+/m1/s1

Property Name	Value
Molecular Formula	C22H36O7
Molecular Weight	412.25
AlogP	0.74
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	127.45
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H36O7

Molecular Weight

412.25

AlogP

0.74

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

127.45

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	4720-09-6
NORMAN SUSDAT
FDA SRS	W4E6HC3T2B
PubChem	9548612
ChemSpider	7827535.0

Resources

Reference

CAS NUMBER

4720-09-6

NORMAN SUSDAT

FDA SRS

W4E6HC3T2B

PubChem

9548612

ChemSpider

7827535.0

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

GRAYANOTOXIN I

Structure

Physicochemical Descriptors

Cross References