EcoDrugPlus


Synonyms	Methyl Angolensate Methylangolensate
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

Methyl Angolensate

Methylangolensate

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	YNMYHRYTRCKSMI-SQHTYAHXSA-N
Smiles	COC(=O)C[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5cocc5)[C@]3(C)CC[C@@H](C4=C)[C@]12C
InChI	InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1

InChI Key

YNMYHRYTRCKSMI-SQHTYAHXSA-N

Smiles

COC(=O)C[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5cocc5)[C@]3(C)CC[C@@H](C4=C)[C@]12C

InChI

InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1

Property Name	Value
Molecular Formula	C27H34O7
Molecular Weight	470.55
AlogP	3.15
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	92.04
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H34O7

Molecular Weight

470.55

AlogP

3.15

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

92.04

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL483006
ZINC	ZINC03978132

Resources

Reference

ChEMBL

CHEMBL483006

ZINC

ZINC03978132

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

METHYLANGOLENSATE

Structure

Physicochemical Descriptors

Cross References