[D-ASP3]MC-RHAR


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID701047539


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

Structure


InChI Key	PNAKPAPXVBSBCP-ZFXYJWGJSA-N
Smiles	O=C(N(C)C(C(N[C@H](C)C1=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](CCCCNC(N)=N)NC(C[C@H](C(O)=O)NC([C@@H](N1)CCCNC(N)=N)=O)=O)=O)=O
InChI	InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C49H75N13O12
Molecular Weight	1037.57
AlogP	4.23
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	18.0
Polar Surface Area	423.48
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	74.0

Cross References

Resources	Reference
NORMAN SUSDAT
PubChem	146683807

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).