EcoDrugPlus


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

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	JBHWKMHTUYRELH-CKWYSMNFSA-N
Smiles	O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=CC=C3)=O)=O)=O)=O
InChI	InChI=1S/C53H74N10O12/c1-30(28-31(2)42(75-8)29-37-18-13-10-14-19-37)21-23-38-32(3)45(65)61-41(51(71)72)25-26-43(64)63(7)35(6)48(68)57-34(5)47(67)60-40(24-22-36-16-11-9-12-17-36)50(70)62-44(52(73)74)33(4)46(66)59-39(49(69)58-38)20-15-27-56-53(54)55/h9-14,16-19,21,23,28,31-34,38-42,44H,6,15,20,22,24-27,29H2,1-5,7-8H3,(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b23-21+,30-28+/t31-,32-,33-,34+,38-,39-,40-,41+,42-,44+/m0/s1

InChI Key

JBHWKMHTUYRELH-CKWYSMNFSA-N

Smiles

O=C(N(C)C(C(N[C@@H](C1=O)C)=O)=C)CC[C@H](C(O)=O)NC([C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](OC)CC2=CC=CC=C2)NC([C@H](CCCNC(N)=N)NC([C@@H](C)[C@H](C(O)=O)NC([C@@H](N1)CCC3=CC=CC=C3)=O)=O)=O)=O

InChI

InChI=1S/C53H74N10O12/c1-30(28-31(2)42(75-8)29-37-18-13-10-14-19-37)21-23-38-32(3)45(65)61-41(51(71)72)25-26-43(64)63(7)35(6)48(68)57-34(5)47(67)60-40(24-22-36-16-11-9-12-17-36)50(70)62-44(52(73)74)33(4)46(66)59-39(49(69)58-38)20-15-27-56-53(54)55/h9-14,16-19,21,23,28,31-34,38-42,44H,6,15,20,22,24-27,29H2,1-5,7-8H3,(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b23-21+,30-28+/t31-,32-,33-,34+,38-,39-,40-,41+,42-,44+/m0/s1

Property Name	Value
Molecular Formula	C53H74N10O12
Molecular Weight	1042.55
AlogP	6.46
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	16.0
Polar Surface Area	361.58
Heavy Atoms	75.0

Property Name

Value

Molecular Formula

C53H74N10O12

Molecular Weight

1042.55

AlogP

6.46

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

16.0

Polar Surface Area

361.58

Heavy Atoms

75.0

Resources	Reference
NORMAN SUSDAT
PubChem	146684779

Resources

Reference

NORMAN SUSDAT

PubChem

146684779

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

MC‐HPHR

Structure

Physicochemical Descriptors

Cross References