NPASS Natural Product

Natural Product: NPC157479

Natural Product ID:	NPC157479
Common Name:	1N-[14-(1-Dimethylaminoethyl)-2,15-Dimethyl-(1S,7S,10R,11S)-Tetracyclo[8.7.0.02,7.011,15]Heptadec-13-En-5-Yl]-1N,3,4-Trimethyl-(E)-2-Pentenamide
IUPAC Name:	(E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide
Synonyms:
Molecular Formula:	C31H52N2O
Standard InCHIKey:	BWTGOLYEGGOWMU-KFDGPNQLSA-N
Standard InCHI:	InChI=1S/C31H52N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h12,18,20,22-25,27-28H,10-11,13-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,27-,28-,30-,31+/m0/s1
Canonical SMILES:	CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)C)/C)C
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
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota				PMID[14643329]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota				PMID[14584959]

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Biological Activity

Activity Type	# Activity
IC50	3
Ki	2

Activity Type	# Activity
Individual Protein	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	6165.95	nM	18783207
NPT2668	Individual Protein	Acetylcholinesterase	Torpedo californica	Ki	=	10700	nM	18177012
NPT2668	Individual Protein	Acetylcholinesterase	Torpedo californica	IC50	=	6200	nM	DrugMatrix in vitro pharmacology data
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	Ki	=	9100	nM	10479316
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	IC50	=	3650	nM	10479316

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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 NPC157479 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	64
0.1-0.2	930
0.2-0.3	12897
0.3-0.4	10829
0.4-0.5	5144
0.5-0.6	873
0.6-0.7	115
0.7-0.8	31
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5851	Remote Similarity	NPC63284
0.5854	Remote Similarity	NPC237286
0.5856	Remote Similarity	NPC475239
0.5856	Remote Similarity	NPC119329
0.5856	Remote Similarity	NPC212874

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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 NPC157479 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	91
0.1-0.2	513
0.2-0.3	3385
0.3-0.4	3820
0.4-0.5	1171
0.5-0.6	172
0.6-0.7	9
0.7-0.8	0
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
0.5603	Remote Similarity	NPD4063	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD4195	Approved
0.5657	Remote Similarity	NPD8028	Phase 2
0.5699	Remote Similarity	NPD5276	Approved
0.57	Remote Similarity	NPD3527	Clinical (unspecified phase)

Showing 1 to 5 of 23 entries

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Structure

NPC157479 OpenBabel07101718222D 34 37 0 0 1 0 0 0 0 0999 V2000 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 -2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -2.7601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 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 -2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 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 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1890 -3.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 12 26 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 22 4 1 1 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 30 1 1 0 0 0 24 33 1 1 0 0 0 25 11 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 31 1 1 0 0 0 28 30 1 1 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 5 1 1 0 0 0 31 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10961666
ChEMBL	CHEMBL424100
ZINC

Physicochemical Properties

Molecular Weight:	468.41
ALogP:	2.0736
MLogP:	4.54
XLogP:	8.166
# Rotatable Bonds:	15
Polar Surface Area:	23.55
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	34

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