EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X72J9K9VVH
EPA CompTox	DTXSID80849595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X72J9K9VVH

EPA CompTox

DTXSID80849595


InChI Key	FWMJPUBOGPIFOU-PKNBQFBNSA-N
Smiles	CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)/C=C/CCC(=O)O)C)C)O)O)C)C
InChI	InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+

InChI Key

FWMJPUBOGPIFOU-PKNBQFBNSA-N

Smiles

CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)/C=C/CCC(=O)O)C)C)O)O)C)C

InChI

InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+

Property Name	Value
Molecular Formula	C48H73NO12
Molecular Weight	855.51
AlogP	6.65
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	163.63
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C48H73NO12

Molecular Weight

855.51

AlogP

6.65

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

163.63

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	265996-92-7
NORMAN SUSDAT
FDA SRS	X72J9K9VVH

Resources

Reference

CAS NUMBER

265996-92-7

NORMAN SUSDAT

FDA SRS

X72J9K9VVH

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AZASPIRACID 2

Structure

Physicochemical Descriptors

Cross References