EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	8H7EX9Z9QE
EPA CompTox	DTXSID80943320

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

8H7EX9Z9QE

EPA CompTox

DTXSID80943320


InChI Key	XLTANAWLDBYGFU-UHFFFAOYSA-N
Smiles	[H]C12CC3C([H])(C1OC)C(O)(CC2OC)C1(O)C(OC)C2([H])C33C(CCC2(COC(=O)C2=CC=CC=C2N2C(=O)CC(C)C2=O)CN(CC)C13[H])OC
InChI	InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3

InChI Key

XLTANAWLDBYGFU-UHFFFAOYSA-N

Smiles

[H]C12CC3C([H])(C1OC)C(O)(CC2OC)C1(O)C(OC)C2([H])C33C(CCC2(COC(=O)C2=CC=CC=C2N2C(=O)CC(C)C2=O)CN(CC)C13[H])OC

InChI

InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3

Property Name	Value
Molecular Formula	C37H50N2O10
Molecular Weight	682.35
AlogP	2.04
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	144.3
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C37H50N2O10

Molecular Weight

682.35

AlogP

2.04

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

144.3

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	21019-30-7
NORMAN SUSDAT
FDA SRS	8H7EX9Z9QE
PubChem	5288811
ChemSpider	4450894.0

Resources

Reference

CAS NUMBER

21019-30-7

NORMAN SUSDAT

FDA SRS

8H7EX9Z9QE

PubChem

5288811

ChemSpider

4450894.0

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

METHYLLYCACONITINE

Structure

Physicochemical Descriptors

Cross References