NPASS Natural Product

Natural Product: NPC471843

Natural Product ID:	NPC471843
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H37NO5
Standard InCHIKey:	KSRHASDCOAHRSY-DTXAHMJKSA-N
Standard InCHI:	InChI=1S/C23H37NO5/c1-5-16-17-8-6-7-11-24-18(20-13-15(3)22(26)28-20)9-10-23(17,24)29-19(16)12-14(2)21(25)27-4/h14-20H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20-,23-/m0/s1
Canonical SMILES:	CC[C@H]1[C@H](C[C@@H](C(=O)OC)C)O[C@]23[C@@H]1CCCCN3[C@@H](CC2)[C@H]1OC(=O)[C@H](C1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO10055	Stichoneuron caudatum	Species	Stemonaceae	Eukaryota				PMID[24606395]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	71500	nM	19114678

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 NPC471843 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	87
0.1-0.2	1543
0.2-0.3	13793
0.3-0.4	10671
0.4-0.5	4310
0.5-0.6	427
0.6-0.7	42
0.7-0.8	11
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9175	High Similarity	NPC471844
0.8485	Intermediate Similarity	NPC194750
0.8485	Intermediate Similarity	NPC233274
0.8485	Intermediate Similarity	NPC287638
0.8202	Intermediate Similarity	NPC216090
0.7677	Intermediate Similarity	NPC469998
0.7568	Intermediate Similarity	NPC39041
0.7568	Intermediate Similarity	NPC471845
0.7568	Intermediate Similarity	NPC471846
0.7568	Intermediate Similarity	NPC241294
0.7568	Intermediate Similarity	NPC202722
0.7456	Intermediate Similarity	NPC230849
0.7311	Intermediate Similarity	NPC173173
0.7281	Intermediate Similarity	NPC174463
0.7155	Intermediate Similarity	NPC11379
0.7037	Intermediate Similarity	NPC265094
0.6931	Remote Similarity	NPC203170
0.6931	Remote Similarity	NPC322966
0.6721	Remote Similarity	NPC474371
0.6696	Remote Similarity	NPC469466
0.6639	Remote Similarity	NPC469999
0.6635	Remote Similarity	NPC476019
0.6535	Remote Similarity	NPC277918
0.6404	Remote Similarity	NPC271562
0.6387	Remote Similarity	NPC470538
0.6378	Remote Similarity	NPC215507
0.6346	Remote Similarity	NPC52533
0.6281	Remote Similarity	NPC476952
0.6271	Remote Similarity	NPC76660
0.6271	Remote Similarity	NPC43648
0.6271	Remote Similarity	NPC276995
0.627	Remote Similarity	NPC280903
0.623	Remote Similarity	NPC138534
0.623	Remote Similarity	NPC477986
0.6186	Remote Similarity	NPC58281
0.6179	Remote Similarity	NPC88190
0.616	Remote Similarity	NPC473477
0.6142	Remote Similarity	NPC470537
0.6142	Remote Similarity	NPC476951
0.614	Remote Similarity	NPC97336
0.6111	Remote Similarity	NPC477985
0.6111	Remote Similarity	NPC326386
0.6111	Remote Similarity	NPC471087
0.6066	Remote Similarity	NPC65045
0.6066	Remote Similarity	NPC469997
0.6047	Remote Similarity	NPC470539
0.6032	Remote Similarity	NPC111162
0.6032	Remote Similarity	NPC477989
0.6032	Remote Similarity	NPC293550
0.6032	Remote Similarity	NPC477990
0.6032	Remote Similarity	NPC323168
0.6022	Remote Similarity	NPC326651
0.6022	Remote Similarity	NPC322319
0.6022	Remote Similarity	NPC325117
0.6019	Remote Similarity	NPC47135
0.6016	Remote Similarity	NPC235625
0.6	Remote Similarity	NPC233108
0.6	Remote Similarity	NPC307165
0.5969	Remote Similarity	NPC212106
0.5969	Remote Similarity	NPC471086
0.5966	Remote Similarity	NPC470527
0.5966	Remote Similarity	NPC470528
0.5966	Remote Similarity	NPC470529
0.5966	Remote Similarity	NPC470533
0.5966	Remote Similarity	NPC470531
0.5966	Remote Similarity	NPC470532
0.5966	Remote Similarity	NPC470530
0.5938	Remote Similarity	NPC477987
0.5938	Remote Similarity	NPC309525
0.5938	Remote Similarity	NPC329401
0.5935	Remote Similarity	NPC209734
0.5932	Remote Similarity	NPC15413
0.5929	Remote Similarity	NPC220234
0.5918	Remote Similarity	NPC208657
0.5913	Remote Similarity	NPC227622
0.5909	Remote Similarity	NPC133089
0.5897	Remote Similarity	NPC236644
0.5873	Remote Similarity	NPC470000
0.5842	Remote Similarity	NPC477145
0.5842	Remote Similarity	NPC473741
0.5826	Remote Similarity	NPC474348
0.582	Remote Similarity	NPC471202
0.582	Remote Similarity	NPC63191
0.581	Remote Similarity	NPC320936
0.58	Remote Similarity	NPC228411
0.5785	Remote Similarity	NPC470534
0.5784	Remote Similarity	NPC475616
0.5763	Remote Similarity	NPC241394
0.5758	Remote Similarity	NPC477988
0.5755	Remote Similarity	NPC473791
0.5752	Remote Similarity	NPC134504
0.5752	Remote Similarity	NPC47076
0.5748	Remote Similarity	NPC23963
0.5714	Remote Similarity	NPC956
0.5714	Remote Similarity	NPC120335
0.57	Remote Similarity	NPC215030
0.5691	Remote Similarity	NPC477963
0.5678	Remote Similarity	NPC323720
0.5678	Remote Similarity	NPC128303
0.5641	Remote Similarity	NPC301148
0.5641	Remote Similarity	NPC124554
0.5641	Remote Similarity	NPC5864
0.5625	Remote Similarity	NPC315525
0.5625	Remote Similarity	NPC135043
0.562	Remote Similarity	NPC470536
0.5615	Remote Similarity	NPC477518
0.5614	Remote Similarity	NPC313821
0.5614	Remote Similarity	NPC160066
0.5612	Remote Similarity	NPC115800
0.5612	Remote Similarity	NPC163538
0.5607	Remote Similarity	NPC227051

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC471843 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	83
0.1-0.2	1434
0.2-0.3	4610
0.3-0.4	2394
0.4-0.5	484
0.5-0.6	135
0.6-0.7	21
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6452	Remote Similarity	NPD2696	Approved
0.6452	Remote Similarity	NPD2694	Approved
0.6452	Remote Similarity	NPD2697	Approved
0.6452	Remote Similarity	NPD2695	Approved
0.6422	Remote Similarity	NPD3714	Approved
0.6422	Remote Similarity	NPD3715	Approved
0.6422	Remote Similarity	NPD3713	Approved
0.6337	Remote Similarity	NPD883	Phase 2
0.6337	Remote Similarity	NPD882	Phase 2
0.6261	Remote Similarity	NPD8307	Discontinued
0.6261	Remote Similarity	NPD8140	Approved
0.6105	Remote Similarity	NPD3725	Approved
0.6105	Remote Similarity	NPD3726	Approved
0.6048	Remote Similarity	NPD8347	Approved
0.6048	Remote Similarity	NPD8345	Approved
0.6048	Remote Similarity	NPD8346	Approved
0.6019	Remote Similarity	NPD7345	Approved
0.6	Remote Similarity	NPD8143	Approved
0.6	Remote Similarity	NPD8144	Approved
0.6	Remote Similarity	NPD8275	Approved
0.6	Remote Similarity	NPD8276	Approved
0.5979	Remote Similarity	NPD6704	Discontinued
0.5966	Remote Similarity	NPD8087	Discontinued
0.5941	Remote Similarity	NPD617	Approved
0.5913	Remote Similarity	NPD8085	Approved
0.5913	Remote Similarity	NPD8138	Approved
0.5913	Remote Similarity	NPD8301	Approved
0.5913	Remote Similarity	NPD8083	Approved
0.5913	Remote Similarity	NPD8086	Approved
0.5913	Remote Similarity	NPD8082	Approved
0.5913	Remote Similarity	NPD8084	Approved
0.5913	Remote Similarity	NPD8300	Approved
0.5913	Remote Similarity	NPD8139	Approved
0.5902	Remote Similarity	NPD7915	Approved
0.5902	Remote Similarity	NPD7916	Approved
0.5897	Remote Similarity	NPD8393	Approved
0.5893	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD2682	Approved
0.5833	Remote Similarity	NPD4264	Clinical (unspecified phase)
0.5827	Remote Similarity	NPD5193	Discontinued
0.5812	Remote Similarity	NPD8081	Approved
0.563	Remote Similarity	NPD8040	Discontinued
0.563	Remote Similarity	NPD6920	Discontinued
0.5614	Remote Similarity	NPD3189	Approved
0.5614	Remote Similarity	NPD3190	Approved
0.5614	Remote Similarity	NPD3191	Approved

Structure

NPC471843 OpenBabel07101718242D 29 32 0 0 1 0 0 0 0 0999 V2000 2.8280 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 3.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -3.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 1.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1750 -1.5383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4578 -0.7020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7667 -1.4248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7263 -0.7020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9839 0.1786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7172 -0.8363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8489 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.9909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0352 -1.4248 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8461 2.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -0.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 2.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -0.1135 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 5 1 0 0 0 0 4 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 2 1 1 0 0 0 14 21 1 0 0 0 0 15 3 1 6 0 0 0 15 22 1 0 0 0 0 16 5 1 6 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 1 0 0 0 18 20 1 0 0 0 0 18 24 1 6 0 0 0 19 12 1 1 0 0 0 19 29 1 0 0 0 0 20 13 1 6 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 1 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	90655427
ChEMBL	CHEMBL3237628
ZINC

Physicochemical Properties

Molecular Weight:	407.27
ALogP:	-0.9849
MLogP:	3.33
XLogP:	3.582
# Rotatable Bonds:	10
Polar Surface Area:	65.07
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Biological Activities
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