EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60968450

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60968450


InChI Key	GCIFFNDSOLTCAI-UHFFFAOYSA-N
Smiles	CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C
InChI	InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3

InChI Key

GCIFFNDSOLTCAI-UHFFFAOYSA-N

Smiles

CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C

InChI

InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3

Property Name	Value
Molecular Formula	C25H34O9
Molecular Weight	478.22
AlogP	0.73
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	139.59
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H34O9

Molecular Weight

478.22

AlogP

0.73

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

139.59

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	53683-73-1
NORMAN SUSDAT
PubChem	428489
ChemSpider	379046.0

Resources

Reference

CAS NUMBER

53683-73-1

NORMAN SUSDAT

PubChem

428489

ChemSpider

379046.0

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

1,11,12-TRIHYDROXY-2,16-DIOXO-11,20-EPOXYPICRAS-3-EN-15-YL 2-METHYLBUTANOATE (AILANTHINONE)

Structure

Physicochemical Descriptors

Cross References