EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90952246

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90952246


InChI Key	LIIOJBIJVPGVGO-HPCBBFKLSA-N
Smiles	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI	InChI=1S/C36H52O12/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/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

InChI Key

LIIOJBIJVPGVGO-HPCBBFKLSA-N

Smiles

C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O

InChI

InChI=1S/C36H52O12/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/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

Property Name	Value
Molecular Formula	C36H52O12
Molecular Weight	676.35
AlogP	0.88
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	211.28
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C36H52O12

Molecular Weight

676.35

AlogP

0.88

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

211.28

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	29803-94-9
NORMAN SUSDAT
PubChem	169089
ChemSpider	4945672.0

Resources

Reference

CAS NUMBER

29803-94-9

NORMAN SUSDAT

PubChem

169089

ChemSpider

4945672.0

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

16,20,25-TRIHYDROXY-9,10,14-TRIMETHYL-1,11,22-TRIOXO-4,9-CYCLO-9,10-SECOCHOLESTA-2,5,23-TRIEN-2-YL HEXOPYRANOSIDE (CUCURBITACINE I GLUCOSIDE)

Structure

Physicochemical Descriptors

Cross References