EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80971481

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80971481


InChI Key	NZQARWYKOBSGNY-XKOUXHTLSA-N
Smiles	C/C=C(/C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C
InChI	InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/t23-,24?,25-,27-,31+,32-,33-,34-,35+/m1/s1

InChI Key

NZQARWYKOBSGNY-XKOUXHTLSA-N

Smiles

C/C=C(/C)C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O)(C)C

InChI

InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/t23-,24?,25-,27-,31+,32-,33-,34-,35+/m1/s1

Property Name	Value
Molecular Formula	C35H52O6
Molecular Weight	568.38
AlogP	6.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	100.9
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C35H52O6

Molecular Weight

568.38

AlogP

6.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

100.9

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	561-47-7
NORMAN SUSDAT
PubChem	20056052
ChemSpider	16738011.0

Resources

Reference

CAS NUMBER

561-47-7

NORMAN SUSDAT

PubChem

20056052

ChemSpider

16738011.0

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...

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Last update: Monday, 3 November 2025

23-HYDROXY-22-[(2-METHYLBUT-2-ENOYL)OXY]-3-OXOOLEAN-12-EN-28-OIC ACID (ICTEROGENIN)

Structure

Physicochemical Descriptors

Cross References