Details of the Drug

General Information of Drug (ID: DMC15DM)

Drug Name

Amooranin

Synonyms

MCH-100XC2; Caspase-8 stimulator/apoptosis stimulator/cell cycle inhibitor (cancer), Dharma Biomedical; P-glycoprotein modulator (small molecule therapeutic/natural product, cancer/autoimmune diseases/inflammatory diseases), Dharma BioMedical

Indication

Disease Entry	ICD 11	Status	REF
Autoimmune diabetes	5A10	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

470.7

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H46O4
IUPAC Name: (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Canonical SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CCC(=O)C3(C)C)CO
InChI: InChI=1S/C30H46O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30+/m0/s1
InChIKey: SEOWASFHYNYGBU-RHXAIUOTSA-N

Cross-matching ID

PubChem CID: 11503749
TTD ID: D08LIU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase-8 (CASP8)	TTEVCT0	CASP8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Glionitrin A, a new diketopiperazine disulfide, activates ATM-ATR-Chk1/2 via 53BP1 phosphorylation in DU145 cells and shows antitumor effect in xenograft model. Biol Pharm Bull. 2014;37(3):378-86.