EcoDrugPlus


Synonyms	Neocyclomorusin
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

Neocyclomorusin

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	BKIVBOLDWRIFMA-UHFFFAOYSA-N
Smiles	CC(C)(O)C1CC2=C(Oc3c4C=CC(C)(C)Oc4cc(O)c3C2=O)c5ccc(O)cc5O1
InChI	InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3

InChI Key

BKIVBOLDWRIFMA-UHFFFAOYSA-N

Smiles

CC(C)(O)C1CC2=C(Oc3c4C=CC(C)(C)Oc4cc(O)c3C2=O)c5ccc(O)cc5O1

InChI

InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3

Property Name	Value
Molecular Formula	C25H24O7
Molecular Weight	436.45
AlogP	3.53
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	105.45
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H24O7

Molecular Weight

436.45

AlogP

3.53

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

105.45

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

32.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	1700	-	3100	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

1700

3100

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1700	-	3100	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1700

3100

Resources	Reference
ChEMBL	CHEMBL1770314
PubChem	5481973

Resources

Reference

ChEMBL

CHEMBL1770314

PubChem

5481973

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

NEOCYCLOMORUSIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References