NPASS Natural Product

Natural Product: NPC233718

Natural Product ID:	NPC233718
Common Name:	Lyscamine
IUPAC Name:
Synonyms:	Lyscamine
Molecular Formula:	C18H17NO4
Standard InCHIKey:	PQQSHMZUVWGXSV-ZIFCJYIRSA-N
Standard InCHI:	InChI=1S/C18H17NO4/c1-19(21)7-6-10-8-13-18(23-9-22-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17+,19-/m1/s1
Canonical SMILES:	O[C@H]1c2ccccc2c2c3[C@H]1N(=O)(C)CCc3cc1c2OCO1
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
NPO9348	Cananga odorata	Species	Annonaceae	Eukaryota	fruits			PMID[11374955]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	3.4	ug/ml	22194678
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	8.4	ug/ml	22194678

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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 NPC233718 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	239
0.1-0.2	1161
0.2-0.3	3630
0.3-0.4	8721
0.4-0.5	5376
0.5-0.6	9154
0.6-0.7	2076
0.7-0.8	401
0.8-0.85	109
0.85-0.9	19
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7759	Intermediate Similarity	NPC469817
0.7759	Intermediate Similarity	NPC278799
0.7759	Intermediate Similarity	NPC110416
0.7759	Intermediate Similarity	NPC5238
0.7759	Intermediate Similarity	NPC2413

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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 NPC233718 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	179
0.1-0.2	682
0.2-0.3	1045
0.3-0.4	2409
0.4-0.5	2643
0.5-0.6	1634
0.6-0.7	480
0.7-0.8	84
0.8-0.85	5
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
0.6538	Remote Similarity	NPD7212	Phase 2
0.6538	Remote Similarity	NPD7213	Phase 3
0.6548	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.655	Remote Similarity	NPD6842	Approved
0.655	Remote Similarity	NPD6841	Approved

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Structure

NPC233718 OpenBabel07101718312D 23 27 0 0 1 0 0 0 0 0999 V2000 -4.9152 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3776 0.9425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 1.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 14 1 1 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 1 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584791
ChEMBL	CHEMBL517212
ZINC

Physicochemical Properties

Molecular Weight:	311.12
ALogP:
MLogP:	2.89
XLogP:
# Rotatable Bonds:	2
Polar Surface Area:	55.76
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	23

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