EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1036709

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1036709


InChI Key	CIORWBWIBBPXCG-JZTFPUPKSA-N
Smiles	O=C(N)CC1NC(=O)C2NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C3N(C1=O)CC(O)C3)C(C)C(O)CO)CC=4C=5C=CC(O)=CC5NC4S(=O)C2)C(C)CC
InChI	InChI=1/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)

InChI Key

CIORWBWIBBPXCG-JZTFPUPKSA-N

Smiles

O=C(N)CC1NC(=O)C2NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C3N(C1=O)CC(O)C3)C(C)C(O)CO)CC=4C=5C=CC(O)=CC5NC4S(=O)C2)C(C)CC

InChI

InChI=1/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)

Property Name	Value
Molecular Formula	C39H54N10O14S
Molecular Weight	918.35
AlogP	1.01
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	7.0
Polar Surface Area	406.3
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C39H54N10O14S

Molecular Weight

918.35

AlogP

1.01

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

7.0

Polar Surface Area

406.3

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	23109-05-9
NORMAN SUSDAT
PubChem	73755106

Resources

Reference

CAS NUMBER

23109-05-9

NORMAN SUSDAT

PubChem

73755106

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

A-AMANITIN

Structure

Physicochemical Descriptors

Cross References