NPASS Natural Product

Natural Product: NPC181796

Natural Product ID:	NPC181796
Common Name:	Obamegine
IUPAC Name:
Synonyms:	NSC-251534
Molecular Formula:	C36H38N2O6
Standard InCHIKey:	XGEAUXVPBXUBKN-WUFINQPMSA-N
Standard InCHI:	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1
Canonical SMILES:	COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)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
NPO11351	Stephania japonica	Species	Menispermaceae	Eukaryota	TCMID*
NPO11351	Stephania japonica	Species	Menispermaceae	Eukaryota	HerDing*
NPO12469	Swainsona procumbens	Species	Fabaceae	Eukaryota	UNPD*
NPO13306	Choisya ternata	Species	Rutaceae	Eukaryota	UNPD*
NPO14287	Alnus formosana	Species	Betulaceae	Eukaryota	UNPD*
NPO1473	Xanthorhiza simplicissima	Species	Ranunculaceae	Eukaryota	TCMID*
NPO1473	Xanthorhiza simplicissima	Species	Ranunculaceae	Eukaryota	HerDing*
NPO15692	Lampropeltis getula	Species	Colubridae	Eukaryota	UNPD*
NPO16121	Pestalotiopsis disseminata	Species	Sporocadaceae	Eukaryota	UNPD*
NPO16315	Xylopia columbiana	Species	Annonaceae	Eukaryota	TCMID*

Showing 1 to 10 of 31 entries

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Biological Activity

Activity Type	# Activity
ED50	1
IC50	5
Others	6

Activity Type	# Activity
Cell Line	4
Organism	7
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	=	20	bpm	6284880
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	=	61	mmHg	6284880
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	=	11	mmHg	6284880
NPT2	Others	Unspecified		Activity	=	30	%	6284880
NPT466	Cell Line	U-937	Homo sapiens	FC	=	2.6		22766217
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	25000	nM	22766217
NPT466	Cell Line	U-937	Homo sapiens	Activity	=	89	%	22766217
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.51	ug/ml	1955879
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	354	nM	9917283
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	825	nM	9917283

Showing 1 to 10 of 12 entries

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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 NPC181796 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	276
0.1-0.2	1260
0.2-0.3	4514
0.3-0.4	8329
0.4-0.5	3494
0.5-0.6	5997
0.6-0.7	5742
0.7-0.8	1019
0.8-0.85	117
0.85-0.9	49
0.9-0.95	32
0.95-1	60

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Similarity Score	Similarity Level	Natural Product ID
0.8293	Intermediate Similarity	NPC185838
0.8304	Intermediate Similarity	NPC166014
0.8304	Intermediate Similarity	NPC27410
0.8305	Intermediate Similarity	NPC241704
0.8314	Intermediate Similarity	NPC1229

Showing 1 to 5 of 200 entries

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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 NPC181796 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	198
0.1-0.2	731
0.2-0.3	996
0.3-0.4	2091
0.4-0.5	2495
0.5-0.6	1683
0.6-0.7	799
0.7-0.8	151
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	6

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6856	Remote Similarity	NPD7281	Phase 3
0.6856	Remote Similarity	NPD7280	Phase 3
0.6857	Remote Similarity	NPD3656	Approved
0.6875	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD6166	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID181796 OpenBabel06191715562D 44 50 0 0 1 0 0 0 0 0999 V2000 2.3821 -4.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -4.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 -4.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -4.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -2.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -3.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 -3.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -2.7830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9860 -0.5088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3866 -3.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 -3.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -3.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -0.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -4.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 0.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 1.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 1.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -3.6780 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 37 1 0 0 0 0 2 38 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 8 1 0 0 0 0 5 21 2 0 0 0 0 6 9 2 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 26 2 0 0 0 0 20 32 1 0 0 0 0 23 26 1 0 0 0 0 24 34 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 27 15 1 1 0 0 0 27 37 1 0 0 0 0 28 16 1 1 0 0 0 28 34 1 0 0 0 0 28 38 1 0 0 0 0 29 30 2 0 0 0 0 29 39 1 0 0 0 0 30 43 1 0 0 0 0 31 32 2 0 0 0 0 31 41 1 0 0 0 0 32 44 1 0 0 0 0 33 35 2 0 0 0 0 33 42 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	441064
ChEMBL	CHEMBL452895
ZINC

Physicochemical Properties

Molecular Weight:	594.27
ALogP:	-0.543
MLogP:	4.54
XLogP:	5.06
# Rotatable Bonds:	8
Polar Surface Area:	83.86
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	44

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