EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JGH274AT84

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JGH274AT84


InChI Key	BFHAYPLBUQVNNJ-PRBXMARVSA-N
Smiles	C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2CC3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)C56CC[C@@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CCC9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C=O)C)C)/C)O
InChI	InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1

InChI Key

BFHAYPLBUQVNNJ-PRBXMARVSA-N

Smiles

C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2CC3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)C56CC[C@@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CCC9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C=O)C)C)/C)O

InChI

InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1

Property Name	Value
Molecular Formula	C47H68O15
Molecular Weight	872.46
AlogP	4.43
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	194.97
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C47H68O15

Molecular Weight

872.46

AlogP

4.43

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

194.97

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	97560-25-3
NORMAN SUSDAT
FDA SRS	JGH274AT84

Resources

Reference

CAS NUMBER

97560-25-3

NORMAN SUSDAT

FDA SRS

JGH274AT84

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 3

Structure

Physicochemical Descriptors

Cross References