EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	XXTHLYVEMKYYDA-LUOLGWHRSA-N
Smiles	CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3c4ccccc4[C@@]5(CC(=O)[C@@H]([C@]36C5=CCS6)NC(=O)OC)O)C)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC(=O)c8c(c(c(c(c8OC)OC)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC)O)I)C)O)O
InChI	InChI=1S/C54H74IN3O21S2/c1-11-56-28-21-72-33(19-31(28)67-6)76-44-39(62)37(23(3)74-51(44)78-48-26-14-12-13-15-27(26)53(66)20-30(60)47(57-52(65)71-10)54(48)32(53)16-17-80-54)58-79-34-18-29(59)46(25(5)73-34)81-49(64)35-22(2)36(55)42(45(70-9)41(35)68-7)77-50-40(63)43(69-8)38(61)24(4)75-50/h12-16,23-25,28-29,31,33-34,37-40,43-44,46-48,50-51,56,58-59,61-63,66H,11,17-21H2,1-10H3,(H,57,65)/t23-,24+,25-,28+,29+,31+,33+,34+,37-,38+,39+,40-,43-,44-,46-,47+,48+,50+,51+,53-,54-/m1/s1

InChI Key

XXTHLYVEMKYYDA-LUOLGWHRSA-N

Smiles

CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3c4ccccc4[C@@]5(CC(=O)[C@@H]([C@]36C5=CCS6)NC(=O)OC)O)C)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC(=O)c8c(c(c(c(c8OC)OC)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC)O)I)C)O)O

InChI

InChI=1S/C54H74IN3O21S2/c1-11-56-28-21-72-33(19-31(28)67-6)76-44-39(62)37(23(3)74-51(44)78-48-26-14-12-13-15-27(26)53(66)20-30(60)47(57-52(65)71-10)54(48)32(53)16-17-80-54)58-79-34-18-29(59)46(25(5)73-34)81-49(64)35-22(2)36(55)42(45(70-9)41(35)68-7)77-50-40(63)43(69-8)38(61)24(4)75-50/h12-16,23-25,28-29,31,33-34,37-40,43-44,46-48,50-51,56,58-59,61-63,66H,11,17-21H2,1-10H3,(H,57,65)/t23-,24+,25-,28+,29+,31+,33+,34+,37-,38+,39+,40-,43-,44-,46-,47+,48+,50+,51+,53-,54-/m1/s1

Property Name	Value
Molecular Formula	C54H74I1N3O21S2
Molecular Weight	1291.33
AlogP	2.61
Hydrogen Bond Acceptor	25.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	18.0
Polar Surface Area	311.93
Heavy Atoms	81.0

Property Name

Value

Molecular Formula

C54H74I1N3O21S2

Molecular Weight

1291.33

AlogP

2.61

Hydrogen Bond Acceptor

25.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

18.0

Polar Surface Area

311.93

Heavy Atoms

81.0

Resources	Reference
NORMAN SUSDAT
PubChem	20055270
ChemSpider	16736489.0

Resources

Reference

NORMAN SUSDAT

PubChem

20055270

ChemSpider

16736489.0

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, 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

CALICHEAMICINE

Structure

Physicochemical Descriptors

Cross References