EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	033ECH6IFG
EPA CompTox	DTXSID9023594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

033ECH6IFG

EPA CompTox

DTXSID9023594


InChI Key	ACTOXUHEUCPTEW-BWHGAVFKSA-N
Smiles	CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C
InChI	InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1

InChI Key

ACTOXUHEUCPTEW-BWHGAVFKSA-N

Smiles

CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C

InChI

InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1

Property Name	Value
Molecular Formula	C43H74N2O14
Molecular Weight	842.51
AlogP	2.33
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	195.38
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C43H74N2O14

Molecular Weight

842.51

AlogP

2.33

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

195.38

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	24916-50-5
NORMAN SUSDAT
FDA SRS	033ECH6IFG

Resources

Reference

CAS NUMBER

24916-50-5

NORMAN SUSDAT

FDA SRS

033ECH6IFG

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

SPIRAMYCIN I

Structure

Physicochemical Descriptors

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