EcoDrugPlus


Synonyms	Ajugatakasin A
Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Ajugatakasin A

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	BGAZAIQJEALJJF-NFWHYXGOSA-N
Smiles	C\C=C(/C)\C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H]1[C@@H](CC[C@]23CO3)OC(=O)\C(=C\C)\C)C4=CC(=O)OC4
InChI	InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1

InChI Key

BGAZAIQJEALJJF-NFWHYXGOSA-N

Smiles

C\C=C(/C)\C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H]1[C@@H](CC[C@]23CO3)OC(=O)\C(=C\C)\C)C4=CC(=O)OC4

InChI

InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1

Property Name	Value
Molecular Formula	C34H46O11
Molecular Weight	630.72
AlogP	4.29
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	14.0
Polar Surface Area	144.03
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C34H46O11

Molecular Weight

630.72

AlogP

4.29

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

14.0

Polar Surface Area

144.03

Heavy Atoms

45.0

Resources	Reference
ChEMBL	CHEMBL1813864
PubChem	56658114

Resources

Reference

ChEMBL

CHEMBL1813864

PubChem

56658114

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

AJUGATAKASIN A

Structure

Physicochemical Descriptors

Cross References