EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	CEB5005PDD

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

CEB5005PDD


InChI Key	XMZFIBDTPOUHMW-UHFFFAOYSA-N
Smiles	CN(C)C(CC(=O)OC1CCC2(C)C(C(O)C3(O)CC(=O)C(C)=C(C(OC(C)=O)C2O)C3(C)C)C1=C)C1=CC=CC=C1
InChI	InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3

InChI Key

XMZFIBDTPOUHMW-UHFFFAOYSA-N

Smiles

CN(C)C(CC(=O)OC1CCC2(C)C(C(O)C3(O)CC(=O)C(C)=C(C(OC(C)=O)C2O)C3(C)C)C1=C)C1=CC=CC=C1

InChI

InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3

Property Name	Value
Molecular Formula	C33H45NO8
Molecular Weight	583.31
AlogP	3.28
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	133.6
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C33H45NO8

Molecular Weight

583.31

AlogP

3.28

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

133.6

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	168109-52-2
NORMAN SUSDAT
FDA SRS	CEB5005PDD
PubChem	9938266
ChemSpider	8113891.0

Resources

Reference

CAS NUMBER

168109-52-2

NORMAN SUSDAT

FDA SRS

CEB5005PDD

PubChem

9938266

ChemSpider

8113891.0

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

TAXINE B

Structure

Physicochemical Descriptors

Cross References