EcoDrugPlus


Synonyms	Corallopyronin 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

Corallopyronin 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	FPBHSTHTCPCNBS-RAQHVQIZSA-N
Smiles	COC(=O)N\C=C\CC[C@@H](C)C1=CC(=C(C(=O)\C(=C\C=C(/C)\CCC(O)\C(=C\C\C=C\C)\C)\C)C(=O)O1)O
InChI	InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+/t22-,24?/m1/s1

InChI Key

FPBHSTHTCPCNBS-RAQHVQIZSA-N

Smiles

COC(=O)N\C=C\CC[C@@H](C)C1=CC(=C(C(=O)\C(=C\C=C(/C)\CCC(O)\C(=C\C\C=C\C)\C)\C)C(=O)O1)O

InChI

InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+/t22-,24?/m1/s1

Property Name	Value
Molecular Formula	C30H41NO7
Molecular Weight	527.65
AlogP	5.53
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	122.16
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H41NO7

Molecular Weight

527.65

AlogP

5.53

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

122.16

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

38.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bacteria	-	4000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bacteria

4000

Resources	Reference
ChEMBL	CHEMBL1688851

Resources

Reference

ChEMBL

CHEMBL1688851

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

CORALLOPYRONIN A

Structure

Physicochemical Descriptors

Pharmacology

Cross References