D01976

LigandBoxID:D01976

NAME:N-Methylscopolamine methylsulfate;Daipin
SMILES: OCC(c1ccccc1)C(OC2CC3N(C(C4OC43)C2)(C)C)=O

2D	3D
	select 3D conformers:
SDF file D01976 [show] [download] [KEGG DRUG]	MOL2 file D01976-01 : [show] [download] (chirarity disgrees with 2D) D01976-01o : [show] [download] D01976-02 : [show] [download] D01976-03 : [show] [download] D01976-04 : [show] [download] D01976-05 : [show] [download] D01976-06 : [show] [download]

Suppliers' compound IDs

KEGG_DRUG

Calculated physical properties

MOLECULAR_FORMULA	MOLECULAR_WEIGHT	MOLECULAR_CHARGE	NUM_OF_DONOR
C18H24NO4	318.393	1	1
NUM_OF_ACCEPTOR	NUM_OF_CHIRAL_ATOMS	LUMO	HOMO
4	5	-4.1950	-12.1060
LOGS	AGGREGATOR_PROBABILITY	CARCINOGENICITY_FN	CARCINOGENICITY_FN_AD
-0.273869991E+00	0.184163614E-02	+	2.0717

Links to the same SMILES compounds

LIGANDBOX	02768491	D00715
CHEMBL	CHEMBL107979	CHEMBL1201024	CHEMBL1201268	CHEMBL1354199	CHEMBL1437890
CHEMBL1489911	CHEMBL1506225	CHEMBL1594173	CHEMBL1718056	CHEMBL1881504	CHEMBL293927
CHEMBL376897	CHEMBL425686
ZINC	ZINC00525860	ZINC02034193	ZINC13125932	ZINC13298341
PUBCHEM	11957694	11957698	11961299	12906333	13728710
1403501	16219984	16490830	16757568	16757702	197965
22480	22870846	23653585	23653586	23724781	23724782
23724825	23786477	24797753	24840747	24847384	24847385
3040623	3246244	4120	42633893	441342	441343
44144392	44144402	44555477	44630477	44630478	44659910
45039711	46782141	46917247	49800046	49800047	49868149
50898100	50918895	50919088	53320669	5351843	5459110
56841566	56846452	5702083	5702084	6398657	6546298
656632	656633	657297	6604166	71183	9072
9073	933136	9818407	9818408	9821213

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