EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID801318284

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID801318284


InChI Key	CAYUJEAJKPLCAV-XXCZCDTISA-N
Smiles	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI	InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1

InChI Key

CAYUJEAJKPLCAV-XXCZCDTISA-N

Smiles

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

InChI

InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1

Property Name	Value
Molecular Formula	C35H52O15
Molecular Weight	712.33
AlogP	-1.43
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	242.13
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C35H52O15

Molecular Weight

712.33

AlogP

-1.43

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

242.13

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	7044-33-9
NORMAN SUSDAT
PubChem	11735184
ChemSpider	9909893.0

Resources

Reference

CAS NUMBER

7044-33-9

NORMAN SUSDAT

PubChem

11735184

ChemSpider

9909893.0

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

CHEIROTOXIN

Structure

Physicochemical Descriptors

Cross References