EcoDrugPlus


Synonyms	(+)-Isotrilobine Isotrilobine
Molecule Category	Free-form
UNII	WIB21F188O
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

(+)-Isotrilobine

Isotrilobine

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	SVMNNRZZJAFEJM-NSOVKSMOSA-N
Smiles	COc1ccc2C[C@@H]3N(C)CCc4cc5Oc6c(OC)cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34
InChI	InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1

InChI Key

SVMNNRZZJAFEJM-NSOVKSMOSA-N

Smiles

COc1ccc2C[C@@H]3N(C)CCc4cc5Oc6c(OC)cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34

InChI

InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1

Property Name	Value
Molecular Formula	C36H36N2O5
Molecular Weight	576.68
AlogP	6.98
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	2.0
Polar Surface Area	52.63
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C36H36N2O5

Molecular Weight

576.68

AlogP

6.98

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

2.0

Polar Surface Area

52.63

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

43.0

Resources	Reference
ChEMBL	CHEMBL503241
FDA SRS	WIB21F188O
PubChem	12310578
SureChEMBL	SCHEMBL2996999

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

ISOTRILOBINE

Structure

Physicochemical Descriptors

Cross References