EcoDrugPlus


Synonyms	NSC-105130
Molecule Category	Free-form
UNII	DDW9ZLW86P
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

NSC-105130

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	WVTKBKWTSCPRNU-LOYHVIPDSA-N
Smiles	COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
InChI	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1

InChI Key

WVTKBKWTSCPRNU-LOYHVIPDSA-N

Smiles

COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34

InChI

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1

Property Name	Value
Molecular Formula	C38H42N2O6
Molecular Weight	622.75
AlogP	7.22
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	61.86
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H42N2O6

Molecular Weight

622.75

AlogP

7.22

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

61.86

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

46.0

Resources	Reference
ChEMBL	CHEMBL445477
FDA SRS	DDW9ZLW86P
PubChem	73664
SureChEMBL	SCHEMBL14917340
ZINC	ZINC28115899

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

PHAEANTHINE

Structure

Physicochemical Descriptors

Cross References