EcoDrugPlus


Synonyms	Deoxyneofusapyrone
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

Deoxyneofusapyrone

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	MRMMGDLQIQYRDA-PWVYRXAXSA-N
Smiles	CCCCCCC(C)C\C(=C/C(C)\C=C(/C)\C=C\C(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)O)\C
InChI	InChI=1S/C34H54O8/c1-8-9-10-11-12-21(2)15-23(4)17-24(5)16-22(3)13-14-28(38)34(6,7)29-19-26(36)30(33(40)42-29)32-31(39)27(37)18-25(20-35)41-32/h13-14,16-17,19,21,24-25,27-28,31-32,35-39H,8-12,15,18,20H2,1-7H3/b14-13+,22-16+,23-17-/t21?,24?,25-,27-,28?,31+,32-/m0/s1

InChI Key

MRMMGDLQIQYRDA-PWVYRXAXSA-N

Smiles

CCCCCCC(C)C\C(=C/C(C)\C=C(/C)\C=C\C(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)O)\C

InChI

InChI=1S/C34H54O8/c1-8-9-10-11-12-21(2)15-23(4)17-24(5)16-22(3)13-14-28(38)34(6,7)29-19-26(36)30(33(40)42-29)32-31(39)27(37)18-25(20-35)41-32/h13-14,16-17,19,21,24-25,27-28,31-32,35-39H,8-12,15,18,20H2,1-7H3/b14-13+,22-16+,23-17-/t21?,24?,25-,27-,28?,31+,32-/m0/s1

Property Name	Value
Molecular Formula	C34H54O8
Molecular Weight	590.79
AlogP	5.5
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	15.0
Polar Surface Area	136.68
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C34H54O8

Molecular Weight

590.79

AlogP

5.5

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

15.0

Polar Surface Area

136.68

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

42.0

Resources	Reference
ChEMBL	CHEMBL593901
PubChem	54684866

Resources

Reference

ChEMBL

CHEMBL593901

PubChem

54684866

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

DEOXYNEOFUSAPYRONE

Structure

Physicochemical Descriptors

Cross References