Details of the Drug

General Information of Drug (ID: DMPI0AX)

Drug Name

(S)-BULBOCAPNINE

Synonyms

Bulbocapnine; 298-45-3; UNII-O0TGI865QO; Bulbokaprin; O0TGI865QO; CHEMBL157912; CHEBI:3211; (S)-BULBOCAPNINE; EINECS 206-061-1; Bulbocapnin; Buibocapnine hydrochloride; AC1L1ZLR; 632-47-3; ZINC103; SCHEMBL678694; 6a-alpha-APORPHIN-11-OL, 10-METHOXY-1,2-(METHYLENEDIOXY)-; AC1Q703Q; DTXSID20183940; BDBM50016018; 9126AF; PDSP2_000621; ACM298453; AKOS000276822; C09367; 11-Methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinolin-12-ol (Bulbocapnine)

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)

325.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H19NO4
IUPAC Name: (12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
Canonical SMILES: CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3
InChI: InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1
InChIKey: LODGIKWNLDQZBM-LBPRGKRZSA-N

Cross-matching ID

PubChem CID: 12441
ChEBI ID: CHEBI:3211
CAS Number: 298-45-3
TTD ID: D04GRS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Advances in development of dopaminergic aporphinoids. J Med Chem. 2007 Jan 25;50(2):171-81.