EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	ZYL5IKR83R
EPA CompTox	DTXSID701314710

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

ZYL5IKR83R

EPA CompTox

DTXSID701314710


InChI Key	QZJJDOYZVRUEDY-NRNCYQGDSA-N
Smiles	CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O
InChI	InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1

InChI Key

QZJJDOYZVRUEDY-NRNCYQGDSA-N

Smiles

CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O

InChI

InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1

Property Name	Value
Molecular Formula	C32H48O8
Molecular Weight	560.33
AlogP	3.72
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	138.2
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C32H48O8

Molecular Weight

560.33

AlogP

3.72

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

138.2

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	13201-14-4
NORMAN SUSDAT
FDA SRS	ZYL5IKR83R
PubChem	267250
ChemSpider	234905.0

Resources

Reference

CAS NUMBER

13201-14-4

NORMAN SUSDAT

FDA SRS

ZYL5IKR83R

PubChem

267250

ChemSpider

234905.0

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

DIHYDROCUCURBITACIN B

Structure

Physicochemical Descriptors

Cross References