EcoDrugPlus


Synonyms	Isochondodendrine
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

Isochondodendrine

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	XIOGHHPVBVXQIV-VSGBNLITSA-N
Smiles	COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(O)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1O)c23)cc7)c56)cc4
InChI	InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1

InChI Key

XIOGHHPVBVXQIV-VSGBNLITSA-N

Smiles

COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(O)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1O)c23)cc7)c56)cc4

InChI

InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1

Property Name	Value
Molecular Formula	C36H38N2O6
Molecular Weight	594.7
AlogP	6.77
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.86
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H38N2O6

Molecular Weight

594.7

AlogP

6.77

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.86

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

44.0

Resources	Reference
ChEMBL	CHEMBL1169628
PubChem	197726

Resources

Reference

ChEMBL

CHEMBL1169628

PubChem

197726

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

ISOCHONDODENDRINE

Structure

Physicochemical Descriptors

Cross References