EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	BL7J6ZZ392
EPA CompTox	DTXSID901024008

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

BL7J6ZZ392

EPA CompTox

DTXSID901024008


InChI Key	DICIZKAHXOVVHI-BOYBCVSISA-N
Smiles	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O)O
InChI	InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1

InChI Key

DICIZKAHXOVVHI-BOYBCVSISA-N

Smiles

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O)O

InChI

InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1

Property Name	Value
Molecular Formula	C23H34O6
Molecular Weight	406.24
AlogP	1.55
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	107.22
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H34O6

Molecular Weight

406.24

AlogP

1.55

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

107.22

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	559-57-9
NORMAN SUSDAT
FDA SRS	BL7J6ZZ392
PubChem	15558753
ChemSpider	13078156.0

Resources

Reference

CAS NUMBER

559-57-9

NORMAN SUSDAT

FDA SRS

BL7J6ZZ392

PubChem

15558753

ChemSpider

13078156.0

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

DIGINATIGENIN

Structure

Physicochemical Descriptors

Cross References