NPASS Natural Product

Natural Product: NPC314523

Natural Product ID:	NPC314523
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H35N3O7
Standard InCHIKey:	DAIKHDNSXMZDCU-RLJJXFIZSA-N
Standard InCHI:	InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-
Canonical SMILES:	OC1=NC/C=CC(=C/C(O)CC(=O)Cc2nc(C(=O)N3C(=CCC3)C(=O)OC(C(/C=C1)C)C(C)C)co2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO4991	Streptomyces virginiae	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO8948	Streptomyces pristinaespiralis	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO20682	Streptomyces loidensis	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO15911	Streptomyces graminofaciens	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO8948.2	Streptomyces pristinaespiralis nrrl 2958	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
GI50	56

Activity Type	# Activity
Cell Line	56

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	14893.61	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	14190.58	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	17100.15	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	12502.59	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	20323.57	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	27101.92	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	30060.76	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	11694.99	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	33419.5	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	30974.19	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	23604.78	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	19815.27	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	31477.48	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	16557.7	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	35809.64	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	15275.66	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	18836.49	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	23878.11	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	89330.55	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	31550.05	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	15031.42	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	18113.4	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	12416.52	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	176.2	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	17338.04	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	12882.5	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	28183.83	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	57942.87	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	17179.08	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50	20511.62	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	17418.07	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	29922.65	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	11297.96	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	19098.53	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	14487.72	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	19769.7	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	16032.45	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	19142.56	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	18793.17	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	27101.92	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	53088.44	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50	12189.9	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	15995.58	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	53951.06	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	21978.6	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	24831.33	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	47973.34	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	16595.87	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	19998.62	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	35318.32	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	20844.91	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	21577.44	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	17660.38	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	15488.17	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	19588.45	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	16330.52	nM	PubChem BioAssay data set

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 NPC314523 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	160
0.1-0.2	1224
0.2-0.3	6055
0.3-0.4	18177
0.4-0.5	4731
0.5-0.6	498
0.6-0.7	23
0.7-0.8	20
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC58001
0.7656	Intermediate Similarity	NPC476829
0.764	Intermediate Similarity	NPC30527
0.7458	Intermediate Similarity	NPC211555
0.7452	Intermediate Similarity	NPC325683
0.744	Intermediate Similarity	NPC477219
0.7404	Intermediate Similarity	NPC37924
0.7401	Intermediate Similarity	NPC186452
0.7368	Intermediate Similarity	NPC476828
0.7311	Intermediate Similarity	NPC322800
0.7311	Intermediate Similarity	NPC477218
0.7311	Intermediate Similarity	NPC168135
0.7273	Intermediate Similarity	NPC476830
0.7264	Intermediate Similarity	NPC177432
0.7264	Intermediate Similarity	NPC299035
0.7238	Intermediate Similarity	NPC12660
0.7225	Intermediate Similarity	NPC476826
0.7225	Intermediate Similarity	NPC476827
0.7225	Intermediate Similarity	NPC476831
0.7204	Intermediate Similarity	NPC476832
0.7198	Intermediate Similarity	NPC54983
0.6866	Remote Similarity	NPC224395
0.6866	Remote Similarity	NPC208297
0.6816	Remote Similarity	NPC107458
0.6816	Remote Similarity	NPC295653
0.6748	Remote Similarity	NPC258022
0.67	Remote Similarity	NPC58112
0.67	Remote Similarity	NPC88938
0.67	Remote Similarity	NPC306300
0.665	Remote Similarity	NPC103452
0.665	Remote Similarity	NPC199461
0.665	Remote Similarity	NPC46313
0.6585	Remote Similarity	NPC289029
0.6585	Remote Similarity	NPC48323
0.6512	Remote Similarity	NPC309919
0.6504	Remote Similarity	NPC477586
0.6504	Remote Similarity	NPC477590
0.6504	Remote Similarity	NPC477588
0.6504	Remote Similarity	NPC477585
0.6443	Remote Similarity	NPC475455
0.6416	Remote Similarity	NPC477587
0.6416	Remote Similarity	NPC477589
0.621	Remote Similarity	NPC49195
0.6023	Remote Similarity	NPC120335
0.5876	Remote Similarity	NPC237219
0.5781	Remote Similarity	NPC50274
0.5753	Remote Similarity	NPC316403
0.5739	Remote Similarity	NPC309525
0.5721	Remote Similarity	NPC220408
0.5676	Remote Similarity	NPC314222
0.5676	Remote Similarity	NPC196449
0.5645	Remote Similarity	NPC472436
0.5636	Remote Similarity	NPC472287
0.5636	Remote Similarity	NPC472286
0.5625	Remote Similarity	NPC119481
0.5619	Remote Similarity	NPC475342
0.5617	Remote Similarity	NPC475196
0.5615	Remote Similarity	NPC165964
0.5614	Remote Similarity	NPC313804
0.5614	Remote Similarity	NPC315804
0.5607	Remote Similarity	NPC59827
0.5607	Remote Similarity	NPC184933
0.5605	Remote Similarity	NPC476514
0.5602	Remote Similarity	NPC316224

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314523 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	456
0.2-0.3	1602
0.3-0.4	3978
0.4-0.5	2735
0.5-0.6	252
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8626	High Similarity	NPD7896	Approved
0.6502	Remote Similarity	NPD6347	Phase 2
0.639	Remote Similarity	NPD7490	Discontinued
0.625	Remote Similarity	NPD6857	Phase 3
0.6227	Remote Similarity	NPD7180	Phase 3
0.6109	Remote Similarity	NPD6974	Phase 3
0.6096	Remote Similarity	NPD7031	Phase 1
0.6	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.5973	Remote Similarity	NPD2433	Clinical (unspecified phase)
0.5939	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.588	Remote Similarity	NPD7853	Phase 2
0.5856	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.5844	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.5823	Remote Similarity	NPD7022	Phase 2
0.5813	Remote Similarity	NPD2957	Phase 2
0.5808	Remote Similarity	NPD3263	Phase 3
0.5804	Remote Similarity	NPD5443	Clinical (unspecified phase)
0.5801	Remote Similarity	NPD1659	Phase 1
0.5787	Remote Similarity	NPD4368	Phase 2
0.5785	Remote Similarity	NPD1638	Discovery
0.5763	Remote Similarity	NPD4394	Clinical (unspecified phase)
0.5748	Remote Similarity	NPD772	Phase 3
0.5739	Remote Similarity	NPD5640	Discontinued
0.5721	Remote Similarity	NPD7811	Phase 3
0.5721	Remote Similarity	NPD7810	Phase 3
0.5714	Remote Similarity	NPD2779	Approved
0.5696	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.567	Remote Similarity	NPD3945	Discontinued
0.5669	Remote Similarity	NPD5922	Phase 3
0.5636	Remote Similarity	NPD2951	Discontinued
0.5625	Remote Similarity	NPD5866	Approved
0.5622	Remote Similarity	NPD8104	Phase 3
0.5605	Remote Similarity	NPD3392	Approved

Structure

CID314523 OpenBabel06191716122D 38 40 0 0 1 0 0 0 0 0999 V2000 -0.3520 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6420 2.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -2.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 1.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 -1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9982 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 3.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 5.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 5.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6586 2.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 -1.2851 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7873 4.4933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1182 5.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 4.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -0.7462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1737 3.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 -0.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 5.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 2.8774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 5.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 6.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -2.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 4.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 4.6155 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 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 8 23 2 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 37 1 0 0 0 0 17 26 1 0 0 0 0 19 26 1 0 0 0 0 20 32 1 0 0 0 0 21 33 2 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 24 29 2 3 0 0 0 24 34 1 0 0 0 0 25 30 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 28 38 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5354042
ChEMBL	CHEMBL1977560
ZINC

Physicochemical Properties

Molecular Weight:	525.25
ALogP:	0.2645
MLogP:	3.44
XLogP:	1.586
# Rotatable Bonds:	7
Polar Surface Area:	142.53
# H-Bond Aceptor:	9
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	38

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Biological Activities
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