NPASS Natural Product

Natural Product: NPC161804

Natural Product ID:	NPC161804
Common Name:	Aspidocarpine
IUPAC Name:
Synonyms:	Aspidocarpine
Molecular Formula:	C22H30N2O3
Standard InCHIKey:	CITPXCNSMZMNIW-BRKWEVRTSA-N
Standard InCHI:	InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3/t17-,20-,21-,22-/m1/s1
Canonical SMILES:	CC[C@@]12CCCN3[C@H]2[C@]2([C@@H](CC1)N(c1c2ccc(c1O)OC)C(=O)C)CC3
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33667	Aspidosperma desmanthum	Species	Apocynaceae	Eukaryota				PMID[19299148]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	19	nM	19299148

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC161804 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	279
0.1-0.2	1406
0.2-0.3	6887
0.3-0.4	5969
0.4-0.5	8739
0.5-0.6	6243
0.6-0.7	1123
0.7-0.8	232
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7077	Intermediate Similarity	NPC304675
0.7079	Intermediate Similarity	NPC302001
0.7079	Intermediate Similarity	NPC231572
0.7083	Intermediate Similarity	NPC474931
0.7083	Intermediate Similarity	NPC298979

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC161804 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	630
0.2-0.3	1043
0.3-0.4	1406
0.4-0.5	2953
0.5-0.6	2319
0.6-0.7	597
0.7-0.8	21
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6503	Remote Similarity	NPD6895	Approved
0.6503	Remote Similarity	NPD6896	Approved
0.6505	Remote Similarity	NPD4084	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD4515	Suspended
0.6507	Remote Similarity	NPD7125	Discontinued

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Structure

External Identifiers

PubChem CID	12308697
ChEMBL	CHEMBL1173074
ZINC

Physicochemical Properties

Molecular Weight:	370.23
ALogP:	-1.8297
MLogP:	3.33
XLogP:	2.743
# Rotatable Bonds:	7
Polar Surface Area:	53.01
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	27

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