EcoDrugPlus


Synonyms	Veratramine
Molecule Category	Free-form
UNII	RK363YG315
EPA CompTox	DTXSID40871534
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

Veratramine

Molecule Category

Free-form

UNII

RK363YG315

EPA CompTox

DTXSID40871534

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	MALFODICFSIXPO-KFKQDBFTSA-N
Smiles	C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4Cc3c2C
InChI	InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

InChI Key

MALFODICFSIXPO-KFKQDBFTSA-N

Smiles

C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4Cc3c2C

InChI

InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H39NO2
Molecular Weight	409.6
AlogP	4.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	52.49
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H39NO2

Molecular Weight

409.6

AlogP

4.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

52.49

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	60-70-8
ChEMBL	CHEMBL464724
FDA SRS	RK363YG315
PubChem	6070
SureChEMBL	SCHEMBL335680

Resources

Reference

CAS NUMBER

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

VERATRAMINE

Structure

Physicochemical Descriptors

Cross References