EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90990805

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90990805


InChI Key	LLEMSCWAKNQHHA-UHFFFAOYSA-N
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC
InChI	InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3

InChI Key

LLEMSCWAKNQHHA-UHFFFAOYSA-N

Smiles

CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC

InChI

InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3

Property Name	Value
Molecular Formula	C35H49NO11
Molecular Weight	659.33
AlogP	1.69
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	142.45
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C35H49NO11

Molecular Weight

659.33

AlogP

1.69

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

142.45

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	70578-24-4
NORMAN SUSDAT
PubChem	155569
ChemSpider	137038.0

Resources

Reference

CAS NUMBER

70578-24-4

NORMAN SUSDAT

PubChem

155569

ChemSpider

137038.0

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

8-(ACETYLOXY)-20-ETHYL-3,13-DIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL 4-METHOXYBENZOATE (YUNACONITINE)

Structure

Physicochemical Descriptors

Cross References