EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30658770

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30658770


InChI Key	QCAZYVAEXLGYLV-HPCBBFKLSA-N
Smiles	CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChI	InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

InChI Key

QCAZYVAEXLGYLV-HPCBBFKLSA-N

Smiles

CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI

InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

Property Name	Value
Molecular Formula	C36H54O12
Molecular Weight	678.36
AlogP	1.1
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	211.28
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C36H54O12

Molecular Weight

678.36

AlogP

1.1

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

211.28

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	61105-51-9
NORMAN SUSDAT
PubChem	44406496
ChemSpider	23264945.0

Resources

Reference

CAS NUMBER

61105-51-9

NORMAN SUSDAT

PubChem

44406496

ChemSpider

23264945.0

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

(4R,9BETA,16ALPHA)-16,20,25-TRIHYDROXY-9,10,14-TRIMETHYL-1,11,22-TRIOXO-4,9-CYCLO-9,10-SECOCHOLESTA-2,5-DIEN-2-YL BETA-D-GLUCOPYRANOSIDE

Structure

Physicochemical Descriptors

Cross References