NPASS Natural Product

Natural Product: NPC158148

Natural Product ID:	NPC158148
Common Name:	n.a.
IUPAC Name:
Synonyms:	(+)-Crinamine
Molecular Formula:	C17H19NO4
Standard InCHIKey:	YGPRSGKVLATIHT-SPOWBLRKSA-N
Standard InCHI:	InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1
Canonical SMILES:	CO[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11000	Eupatorium laevigatum	Species	Asteraceae	Eukaryota	UNPD*
NPO11473	Viburnum lantana	Species	Adoxaceae	Eukaryota	UNPD*
NPO13659	Helichrysum asperum	Species	Asteraceae	Eukaryota	UNPD*
NPO1383.1	Murraya paniculata var. omphalocarpa	Varieties	Rutaceae	Eukaryota	UNPD*
NPO1412	Artemisia juncea	Species	Asteraceae	Eukaryota	UNPD*
NPO1828	Searsia leptodictya	Species	Anacardiaceae	Eukaryota	UNPD*
NPO18476	Lophopetalum toxicum	Species	Celastraceae	Eukaryota	UNPD*
NPO19776	Hesperocyparis arizonica	Species	Cupressaceae	Eukaryota	UNPD*
NPO20170	Anthoceros punctatus	Species	Anthocerotaceae	Eukaryota	UNPD*
NPO21442	Elaeocarpus sphaericus	Species	Elaeocarpaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	14
IC50	1
Others	7

Activity Type	# Activity
Cell Line	7
Organism	2
Others	13

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	=	0.8	ug/ml	8229016
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	5	ug/ml	8229016
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.7	ug/ml	8229016
NPT2	Others	Unspecified		Inhibition	=	8.1	%	15270564
NPT2	Others	Unspecified		Inhibition	=	7.8	%	15270564
NPT2	Others	Unspecified		Inhibition	=	30.2	%	15270564
NPT2	Others	Unspecified		Inhibition	=	65.2	%	15270564
NPT2	Others	Unspecified		Inhibition	=	86.1	%	15270564
NPT2	Others	Unspecified		IC50	=	1800	nM	15270564
NPT2	Others	Unspecified		ED50	=	1.4	ug/ml	8229016

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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 NPC158148 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	205
0.1-0.2	1045
0.2-0.3	2710
0.3-0.4	8151
0.4-0.5	5320
0.5-0.6	9605
0.6-0.7	3093
0.7-0.8	561
0.8-0.85	132
0.85-0.9	38
0.9-0.95	18
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.7988	Intermediate Similarity	NPC207824
0.8	Intermediate Similarity	NPC124433
0.8	Intermediate Similarity	NPC241704
0.8	Intermediate Similarity	NPC293871
0.8012	Intermediate Similarity	NPC13916

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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 NPC158148 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	154
0.1-0.2	590
0.2-0.3	808
0.3-0.4	2020
0.4-0.5	2729
0.5-0.6	1941
0.6-0.7	763
0.7-0.8	138
0.8-0.85	18
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
0.689	Remote Similarity	NPD3179	Approved
0.689	Remote Similarity	NPD3180	Approved
0.6893	Remote Similarity	NPD6072	Discontinued
0.6895	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD6090	Discontinued

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Structure

CID158148 OpenBabel06191715532D 22 26 0 0 1 0 0 0 0 0999 V2000 1.3731 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 -1.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7186 -0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 -1.0826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8962 -0.2044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8964 -1.8610 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4323 0.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -1.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -0.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 20 1 6 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 6 0 0 0 15 18 1 0 0 0 0 16 17 1 6 0 0 0 16 19 1 0 0 0 0 17 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	73620
ChEMBL	CHEMBL516991
ZINC

Physicochemical Properties

Molecular Weight:	301.13
ALogP:	-1.1196
MLogP:	2.78
XLogP:	0.478
# Rotatable Bonds:	3
Polar Surface Area:	51.16
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	22

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