[MDHA-GSH7]MC-RR


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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	OWQLCSFYIFFJLC-YBCHMKSDSA-N
Smiles	O=C(N(C1([H])CSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@H](N)C(O)=O)=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](NC([C@@H](C)NC1=O)=O)CCCNC(N)=N)=O)=O)=O)=O
InChI	InChI=1S/C59H92N16O18S/c1-30(25-31(2)43(93-7)26-35-13-9-8-10-14-35)17-19-37-32(3)48(80)73-40(56(89)90)20-22-45(77)75(6)42(29-94-28-41(51(83)67-27-46(78)79)69-44(76)21-18-36(60)55(87)88)54(86)68-34(5)50(82)72-39(16-12-24-66-59(63)64)53(85)74-47(57(91)92)33(4)49(81)71-38(52(84)70-37)15-11-23-65-58(61)62/h8-10,13-14,17,19,25,31-34,36-43,47H,11-12,15-16,18,20-24,26-29,60H2,1-7H3,(H,67,83)(H,68,86)(H,69,76)(H,70,84)(H,71,81)(H,72,82)(H,73,80)(H,74,85)(H,78,79)(H,87,88)(H,89,90)(H,91,92)(H4,61,62,65)(H4,63,64,66)/b19-17+,30-25+/t31-,32-,33-,34+,36-,37-,38-,39-,40+,41-,42?,43-,47+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C59H92N16O18S
Molecular Weight	1344.65
AlogP	3.23
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	19.0
Number of Rotational Bond	29.0
Polar Surface Area	589.28
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	94.0

Cross References

Resources	Reference
NORMAN SUSDAT
PubChem	155802255

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).