EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	QOBIMFYINUFCSC-AKJAINAWSA-N
Smiles	CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O
InChI	InChI=1S/C53H72N10O14/c1-7-37-48(70)57-32(5)47(69)61-40(22-18-34-16-19-36(65)20-17-34)50(72)63-42(52(75)76)28-45(67)59-39(14-11-25-56-53(54)55)49(71)60-38(31(4)46(68)62-41(51(73)74)23-24-44(66)58-37)21-15-29(2)26-30(3)43(77-33(6)64)27-35-12-9-8-10-13-35/h7-10,12-13,15-17,19-21,26,30-32,38-43,65H,11,14,18,22-25,27-28H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+,37-7?/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1

InChI Key

QOBIMFYINUFCSC-AKJAINAWSA-N

Smiles

CC(=O)O[C@@H](Cc1ccccc1)[C@@H](C)C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=CC)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O

InChI

InChI=1S/C53H72N10O14/c1-7-37-48(70)57-32(5)47(69)61-40(22-18-34-16-19-36(65)20-17-34)50(72)63-42(52(75)76)28-45(67)59-39(14-11-25-56-53(54)55)49(71)60-38(31(4)46(68)62-41(51(73)74)23-24-44(66)58-37)21-15-29(2)26-30(3)43(77-33(6)64)27-35-12-9-8-10-13-35/h7-10,12-13,15-17,19-21,26,30-32,38-43,65H,11,14,18,22-25,27-28H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+,37-7?/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1

Property Name	Value
Molecular Formula	C53H72N10O14
Molecular Weight	1072.52
AlogP	6.72
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	13.0
Number of Rotational Bond	16.0
Polar Surface Area	411.16
Heavy Atoms	77.0

Property Name

Value

Molecular Formula

C53H72N10O14

Molecular Weight

1072.52

AlogP

6.72

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

13.0

Number of Rotational Bond

16.0

Polar Surface Area

411.16

Heavy Atoms

77.0

Resources	Reference
NORMAN SUSDAT
PubChem	139587478

Resources

Reference

NORMAN SUSDAT

PubChem

139587478

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

[D-ASP3,ADMADDA5,(E/Z)-DHB7]MC-HTYR

Structure

Physicochemical Descriptors

Cross References