NPASS Natural Product

Natural Product: NPC118804

Natural Product ID:	NPC118804
Common Name:	Pronuciferine
IUPAC Name:
Synonyms:	Pronuciferine
Molecular Formula:	C19H21NO3
Standard InCHIKey:	WUYQEGNOQLRQAQ-CQSZACIVSA-N
Standard InCHI:	InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1
Canonical SMILES:	COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3N(CC2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1327	Heliothis maritima	Species	Noctuidae	Eukaryota	UNPD*
NPO13528	Funneliformis mosseae	Species	Glomeraceae	Eukaryota	UNPD*
NPO18333	Sphaerophysa salsula	Species	Fabaceae	Eukaryota	UNPD*
NPO189	Pachypodium lealii	Species	Apocynaceae	Eukaryota	UNPD*
NPO19027	Passiflora coccinea	Species	Passifloraceae	Eukaryota	UNPD*
NPO19668.1	Euphorbia characias subsp. wulfenii	Subspecies	Euphorbiaceae	Eukaryota	UNPD*
NPO19888	Doronicum grandiflorum	Species	Asteraceae	Eukaryota	UNPD*
NPO20325	Dictyodendrilla cavernosa	Species	Dictyodendrillidae	Eukaryota	UNPD*
NPO2058	Sideritis discolor	Species	Lamiaceae	Eukaryota	UNPD*
NPO20581	Sargassum fulvellum	Species	Sargassaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
GI50	53
IC50	3
Others	10

Activity Type	# Activity
Cell Line	53
Organism	2
Others	11

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		CC50	=	50000	nM	17723297
NPT2	Others	Unspecified		Ratio CC50/IC50	=	1.19		17723297
NPT2	Others	Unspecified		Ratio CC50/IC50	<	1		17723297
NPT2	Others	Unspecified		Inhibition	=	16.8	%	23270663

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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 NPC118804 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	213
0.1-0.2	1261
0.2-0.3	3348
0.3-0.4	8661
0.4-0.5	3889
0.5-0.6	10749
0.6-0.7	2167
0.7-0.8	485
0.8-0.85	103
0.85-0.9	9
0.9-0.95	1
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7771	Intermediate Similarity	NPC298339
0.7771	Intermediate Similarity	NPC40389
0.7771	Intermediate Similarity	NPC315707
0.7771	Intermediate Similarity	NPC148014
0.7778	Intermediate Similarity	NPC474708

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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 NPC118804 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	725
0.2-0.3	850
0.3-0.4	1878
0.4-0.5	2729
0.5-0.6	2037
0.6-0.7	628
0.7-0.8	119
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6774	Remote Similarity	NPD2668	Approved
0.6776	Remote Similarity	NPD3920	Phase 2
0.6778	Remote Similarity	NPD5242	Approved
0.6782	Remote Similarity	NPD7047	Phase 3
0.6784	Remote Similarity	NPD6090	Discontinued

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Structure

CID118804 OpenBabel06191715472D 23 26 0 0 1 0 0 0 0 0999 V2000 2.4168 2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 0.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6109 -1.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4167 1.3950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 21 2 0 0 0 0 14 11 1 1 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	200480
ChEMBL	CHEMBL237766
ZINC

Physicochemical Properties

Molecular Weight:	311.15
ALogP:	0.3797
MLogP:	3.11
XLogP:	1.662
# Rotatable Bonds:	5
Polar Surface Area:	38.77
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	23

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