Details of the Drug

General Information of Drug (ID: DMI6TKU)

Drug Name

PROTOSTEMODIOL

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

435.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H33NO7
IUPAC Name: (3S,5S)-5-[(3S,8S,9R,9aS)-8-hydroxy-9-[(2S)-1-(5-hydroxy-3-methoxy-4-methylfuran-2-yl)-1-oxopropan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
Canonical SMILES: C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=C(O4)O)C)OC)O
InChI: InChI=1S/C23H33NO7/c1-11-10-17(30-22(11)27)14-7-8-15-18(16(25)6-5-9-24(14)15)12(2)19(26)21-20(29-4)13(3)23(28)31-21/h11-12,14-18,25,28H,5-10H2,1-4H3/t11-,12-,14-,15-,16-,17-,18+/m0/s1
InChIKey: JQDHOVUUTIBLDW-YFIQHYBRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acetylcholine receptor (nAChR)	TTJSZTB	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Alkaloids from stems and leaves of Stemona japonica and their insecticidal activities. J Nat Prod. 2008 Jan;71(1):112-6.