NPASS Natural Product

Natural Product: NPC176304

Natural Product ID:	NPC176304
Common Name:	Neothiobinupharidine
IUPAC Name:
Synonyms:	Neothiobinupharidine
Molecular Formula:	C30H42N2O2S
Standard InCHIKey:	WBMOHCBEBDKSBI-GUUMEGLWSA-N
Standard InCHI:	InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29-,30-/m1/s1
Canonical SMILES:	C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]1(C2)CS[C@@]2(C1)CC[C@@H]1N(C2)[C@@H](CC[C@H]1C)c1cocc1)c1cocc1
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
NPO33085	nuphar pumilum	Species	Nymphaeaceae	Eukaryota	Rhizomes			PMID[14643343]
NPO33085	nuphar pumilum	Species	Nymphaeaceae	Eukaryota				PMID[16413779]

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Biological Activity

Activity Type	# Activity
Others	22

Activity Type	# Activity
Cell Line	22

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT169	Cell Line	B16-F10	Mus musculus	Inhibition	=	4	%	15104487
NPT169	Cell Line	B16-F10	Mus musculus	Inhibition	=	-8.9	%	25913116
NPT169	Cell Line	B16-F10	Mus musculus	Inhibition	=	4.4	%	20926620
NPT169	Cell Line	B16-F10	Mus musculus	Inhibition	=	24.7	%	10.1007/s00044-012-0178-8
NPT169	Cell Line	B16-F10	Mus musculus	Inhibition	=	30.2	%	16499336
NPT169	Cell Line	B16-F10	Mus musculus	Inhibition	=	8.9	%	24571273
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	11.9	%	10.1016/0960-894X(96)00230-2
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	28.3	%	Open TG-GATES in vivo data: Hematology
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	18.9	%	Open TG-GATES in vivo data: Hematology
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	33.2	%	Open TG-GATES in vivo data: Hematology

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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 NPC176304 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	196
0.1-0.2	1141
0.2-0.3	4533
0.3-0.4	9530
0.4-0.5	12477
0.5-0.6	2870
0.6-0.7	127
0.7-0.8	4
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.5924	Remote Similarity	NPC185456
0.5924	Remote Similarity	NPC56731
0.5926	Remote Similarity	NPC471863
0.5928	Remote Similarity	NPC87466
0.5933	Remote Similarity	NPC120671

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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 NPC176304 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	627
0.2-0.3	978
0.3-0.4	2400
0.4-0.5	3549
0.5-0.6	1356
0.6-0.7	84
0.7-0.8	2
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
0.5743	Remote Similarity	NPD8069	Phase 3
0.5745	Remote Similarity	NPD7131	Phase 3
0.5746	Remote Similarity	NPD6380	Phase 1
0.5756	Remote Similarity	NPD5852	Approved
0.5756	Remote Similarity	NPD5851	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC176304 OpenBabel07101718302D 35 41 0 0 1 0 0 0 0 0999 V2000 4.8684 1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 0.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2415 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 0.8672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8366 1.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6482 -0.8554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7026 0.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0605 -0.0464 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1588 -2.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -2.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 29 1 0 0 0 0 18 31 1 0 0 0 0 19 30 1 0 0 0 0 19 32 1 0 0 0 0 20 29 1 0 0 0 0 20 35 1 0 0 0 0 21 1 1 6 0 0 0 21 25 1 0 0 0 0 22 2 1 1 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 1 0 0 0 26 32 1 6 0 0 0 27 31 1 1 0 0 0 28 32 1 6 0 0 0 29 11 1 1 0 0 0 30 12 1 6 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	12313251
ChEMBL	CHEMBL138622
ZINC

Physicochemical Properties

Molecular Weight:	494.30
ALogP:	-0.2475
MLogP:	4.21
XLogP:	5.561
# Rotatable Bonds:	4
Polar Surface Area:	58.06
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	7
# Heavy Atoms:	35

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