EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50972107

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50972107


InChI Key	HRJZZHMMTOORSG-UHFFFAOYSA-N
Smiles	C[C@]1(C[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]([C@@H]4C[C@@H](C([C@]4([C@@H]([C@H]3O)O)O)(C)C)O)(C)O)O
InChI	InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3

InChI Key

HRJZZHMMTOORSG-UHFFFAOYSA-N

Smiles

C[C@]1(C[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]([C@@H]4C[C@@H](C([C@]4([C@@H]([C@H]3O)O)O)(C)C)O)(C)O)O

InChI

InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C20H34O7
Molecular Weight	386.23
AlogP	-0.86
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Polar Surface Area	141.61
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H34O7

Molecular Weight

386.23

AlogP

-0.86

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Polar Surface Area

141.61

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	56663-60-6
NORMAN SUSDAT
PubChem	44559353
ChemSpider	23326875.0

Resources

Reference

CAS NUMBER

56663-60-6

NORMAN SUSDAT

PubChem

44559353

ChemSpider

23326875.0

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

GRAYANOTOXANE-3,5,6,7,10,14,16-HEPTOL

Structure

Physicochemical Descriptors

Cross References