EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID301113300

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID301113300


InChI Key	OQZGLOBKVNEEPK-INRWAQKZSA-N
Smiles	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI	InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35-/m0/s1

InChI Key

OQZGLOBKVNEEPK-INRWAQKZSA-N

Smiles

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

InChI

InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35-/m0/s1

Property Name	Value
Molecular Formula	C35H54O13
Molecular Weight	682.36
AlogP	0.28
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	204.83
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C35H54O13

Molecular Weight

682.36

AlogP

0.28

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

204.83

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	79435-42-0
NORMAN SUSDAT
PubChem	157517
ChemSpider	138615.0

Resources

Reference

CAS NUMBER

79435-42-0

NORMAN SUSDAT

PubChem

157517

ChemSpider

138615.0

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

CARD-20(22)-ENOLIDE, 3-[(6-DEOXY-4-O-Β-D-GLUCOPYRANOSYL-Α-L-MANNOPYRANOSYL)OXY]-14-HYDROXY-, (3Β,5Β)- (EVOBIOSIDE)

Structure

Physicochemical Descriptors

Cross References