EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60893516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60893516


InChI Key	PTKFEDGHUVZLPL-UHFFFAOYSA-N
Smiles	CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)C=C(C)C=CC3O2)O5)O4)C1O
InChI	InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3

InChI Key

PTKFEDGHUVZLPL-UHFFFAOYSA-N

Smiles

CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)C=C(C)C=CC3O2)O5)O4)C1O

InChI

InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3

Property Name	Value
Molecular Formula	C47H70O14
Molecular Weight	858.48
AlogP	5.25
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	177.9
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C47H70O14

Molecular Weight

858.48

AlogP

5.25

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

177.9

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	97564-91-5
NORMAN SUSDAT
PubChem	3423480
ChemSpider	4712650.0

Resources

Reference

CAS NUMBER

97564-91-5

NORMAN SUSDAT

PubChem

3423480

ChemSpider

4712650.0

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...

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Last update: Monday, 3 November 2025

PECTENOTOXIN 2

Structure

Physicochemical Descriptors

Cross References