EcoDrugPlus


Synonyms	Miyabenol C
Molecule Category	Free-form
UNII	78H44UGJ85
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

Miyabenol C

Molecule Category

Free-form

UNII

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	XUNJGSUVBZMUDR-CXAUPMHNSA-N
Smiles	Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@@H](c4cc(O)c5O[C@H]([C@H](c6cc(O)cc(O)c6)c5c4)c7ccc(O)cc7)c23)c8cccc(O)c8)cc1
InChI	InChI=1S/C42H32O9/c43-28-10-5-22(6-11-28)4-7-24-14-33(48)21-36-38(24)39(41(50-36)25-2-1-3-30(45)15-25)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-8-12-29(44)13-9-23/h1-21,37,39-41,43-49H/b7-4+/t37-,39+,40+,41-/m1/s1

InChI Key

XUNJGSUVBZMUDR-CXAUPMHNSA-N

Smiles

Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@@H](c4cc(O)c5O[C@H]([C@H](c6cc(O)cc(O)c6)c5c4)c7ccc(O)cc7)c23)c8cccc(O)c8)cc1

InChI

InChI=1S/C42H32O9/c43-28-10-5-22(6-11-28)4-7-24-14-33(48)21-36-38(24)39(41(50-36)25-2-1-3-30(45)15-25)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-8-12-29(44)13-9-23/h1-21,37,39-41,43-49H/b7-4+/t37-,39+,40+,41-/m1/s1

Property Name	Value
Molecular Formula	C42H32O9
Molecular Weight	680.7
AlogP	8.17
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	160.07
Molecular species	NEUTRAL
Aromatic Rings	6.0
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C42H32O9

Molecular Weight

680.7

AlogP

8.17

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

160.07

Molecular species

NEUTRAL

Aromatic Rings

6.0

Heavy Atoms

51.0

Resources	Reference
ChEMBL	CHEMBL1082599
FDA SRS	78H44UGJ85
PubChem	46890011

Resources

Reference

ChEMBL

CHEMBL1082599

FDA SRS

78H44UGJ85

PubChem

46890011

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MIYABENOL C

Structure

Physicochemical Descriptors

Cross References