NPASS Natural Product

Natural Product: NPC170780

Natural Product ID:	NPC170780
Common Name:	6-Methyl-3-(2-Methyloxiran-2-Yl)-7-Oxabicyclo[4.1.0]Heptane
IUPAC Name:	6-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Synonyms:
Molecular Formula:	C10H16O2
Standard InCHIKey:	RBHIUNHSNSQJNG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3
Canonical SMILES:	CC1(OC1)C1CCC2(C(C1)O2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO22848	Kaempferia galanga	Species	Zingiberaceae	Eukaryota	TM-MC*
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	TM-MC*
NPO8952	Craibiodendron yunnanese	Species	Ericaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
GI50	58
Potency	2

Activity Type	# Activity
Cell Line	58
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	631	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	18356.4	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 NPC170780 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	238
0.1-0.2	3391
0.2-0.3	12051
0.3-0.4	7669
0.4-0.5	6008
0.5-0.6	1361
0.6-0.7	159
0.7-0.8	10
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8654	High Similarity	NPC224987
0.8	Intermediate Similarity	NPC474331
0.7759	Intermediate Similarity	NPC300189
0.7368	Intermediate Similarity	NPC291724
0.7368	Intermediate Similarity	NPC274261
0.7333	Intermediate Similarity	NPC210316
0.7302	Intermediate Similarity	NPC172622
0.7258	Intermediate Similarity	NPC185116
0.7091	Intermediate Similarity	NPC108441
0.7091	Intermediate Similarity	NPC77550
0.7042	Intermediate Similarity	NPC472952
0.7042	Intermediate Similarity	NPC472950
0.6986	Remote Similarity	NPC471769
0.6964	Remote Similarity	NPC84030
0.6964	Remote Similarity	NPC198540
0.6964	Remote Similarity	NPC176309
0.6964	Remote Similarity	NPC223468
0.6964	Remote Similarity	NPC147343
0.6964	Remote Similarity	NPC287550
0.6885	Remote Similarity	NPC471269
0.6849	Remote Similarity	NPC476233
0.6825	Remote Similarity	NPC476209
0.6818	Remote Similarity	NPC94897
0.6761	Remote Similarity	NPC123122
0.6761	Remote Similarity	NPC476718
0.6727	Remote Similarity	NPC302939
0.6727	Remote Similarity	NPC287331
0.6667	Remote Similarity	NPC470151
0.6667	Remote Similarity	NPC236588
0.6667	Remote Similarity	NPC166250
0.6622	Remote Similarity	NPC143250
0.662	Remote Similarity	NPC470071
0.662	Remote Similarity	NPC252182
0.662	Remote Similarity	NPC195530
0.662	Remote Similarity	NPC187471
0.662	Remote Similarity	NPC1340
0.6579	Remote Similarity	NPC186594
0.6579	Remote Similarity	NPC186588
0.6579	Remote Similarity	NPC16449
0.6579	Remote Similarity	NPC472951
0.6579	Remote Similarity	NPC472943
0.6575	Remote Similarity	NPC186851
0.6567	Remote Similarity	NPC476702
0.6562	Remote Similarity	NPC87296
0.6562	Remote Similarity	NPC182903
0.6562	Remote Similarity	NPC47663
0.6562	Remote Similarity	NPC475515
0.6562	Remote Similarity	NPC215671
0.6557	Remote Similarity	NPC36002
0.6557	Remote Similarity	NPC102336
0.6533	Remote Similarity	NPC52755
0.6515	Remote Similarity	NPC95804
0.6515	Remote Similarity	NPC185547
0.65	Remote Similarity	NPC307022
0.6486	Remote Similarity	NPC136424
0.6479	Remote Similarity	NPC51956
0.6479	Remote Similarity	NPC29005
0.6479	Remote Similarity	NPC5209
0.6452	Remote Similarity	NPC53209
0.6438	Remote Similarity	NPC55508
0.6438	Remote Similarity	NPC272359
0.6438	Remote Similarity	NPC475458
0.6429	Remote Similarity	NPC144891
0.6418	Remote Similarity	NPC50435
0.641	Remote Similarity	NPC216800
0.6406	Remote Similarity	NPC135438
0.64	Remote Similarity	NPC476719
0.6389	Remote Similarity	NPC8004
0.6389	Remote Similarity	NPC127283
0.6364	Remote Similarity	NPC66766
0.6364	Remote Similarity	NPC204173
0.6364	Remote Similarity	NPC475412
0.6364	Remote Similarity	NPC117137
0.6338	Remote Similarity	NPC66407
0.6338	Remote Similarity	NPC470833
0.6324	Remote Similarity	NPC199937
0.6316	Remote Similarity	NPC191345
0.6316	Remote Similarity	NPC475725
0.6316	Remote Similarity	NPC43463
0.6316	Remote Similarity	NPC252483
0.6308	Remote Similarity	NPC240206
0.6286	Remote Similarity	NPC476928
0.6286	Remote Similarity	NPC179823
0.6286	Remote Similarity	NPC253303
0.6286	Remote Similarity	NPC269077
0.6282	Remote Similarity	NPC473257
0.6269	Remote Similarity	NPC475807
0.6265	Remote Similarity	NPC128066
0.625	Remote Similarity	NPC86238
0.625	Remote Similarity	NPC282454
0.625	Remote Similarity	NPC475689
0.625	Remote Similarity	NPC82843
0.6234	Remote Similarity	NPC477287
0.6234	Remote Similarity	NPC476176
0.6232	Remote Similarity	NPC165069
0.622	Remote Similarity	NPC475087
0.6216	Remote Similarity	NPC200167
0.6216	Remote Similarity	NPC31046
0.6216	Remote Similarity	NPC209666
0.6216	Remote Similarity	NPC53868
0.6197	Remote Similarity	NPC474756
0.6184	Remote Similarity	NPC64081
0.6184	Remote Similarity	NPC474574
0.6176	Remote Similarity	NPC249078
0.6176	Remote Similarity	NPC236099
0.6176	Remote Similarity	NPC209686
0.6173	Remote Similarity	NPC235402
0.6164	Remote Similarity	NPC127094
0.6164	Remote Similarity	NPC109457
0.6164	Remote Similarity	NPC473279
0.6164	Remote Similarity	NPC157422
0.6164	Remote Similarity	NPC100586
0.6154	Remote Similarity	NPC125366
0.6154	Remote Similarity	NPC474714
0.6154	Remote Similarity	NPC471217
0.6154	Remote Similarity	NPC471216
0.6154	Remote Similarity	NPC134227
0.6133	Remote Similarity	NPC231680
0.6133	Remote Similarity	NPC270306
0.6133	Remote Similarity	NPC91387
0.6129	Remote Similarity	NPC244869
0.6129	Remote Similarity	NPC300235
0.6129	Remote Similarity	NPC476136
0.6129	Remote Similarity	NPC476149
0.6125	Remote Similarity	NPC477978
0.6111	Remote Similarity	NPC234511
0.6111	Remote Similarity	NPC129829
0.6111	Remote Similarity	NPC477820
0.6111	Remote Similarity	NPC254037
0.6104	Remote Similarity	NPC477577
0.6104	Remote Similarity	NPC272841
0.6104	Remote Similarity	NPC177343
0.6098	Remote Similarity	NPC235196
0.6098	Remote Similarity	NPC474008
0.6098	Remote Similarity	NPC228593
0.6081	Remote Similarity	NPC253805
0.6081	Remote Similarity	NPC95165
0.6081	Remote Similarity	NPC109510
0.6076	Remote Similarity	NPC470154
0.6076	Remote Similarity	NPC211049
0.6076	Remote Similarity	NPC470156
0.6076	Remote Similarity	NPC73515
0.6076	Remote Similarity	NPC119922
0.6076	Remote Similarity	NPC71541
0.6076	Remote Similarity	NPC116320
0.6056	Remote Similarity	NPC139207
0.6056	Remote Similarity	NPC185874
0.6053	Remote Similarity	NPC470145
0.6053	Remote Similarity	NPC107963
0.6034	Remote Similarity	NPC240994
0.6032	Remote Similarity	NPC161473
0.6027	Remote Similarity	NPC63588
0.6027	Remote Similarity	NPC192192
0.6027	Remote Similarity	NPC471879
0.6027	Remote Similarity	NPC232925
0.6027	Remote Similarity	NPC251201
0.6026	Remote Similarity	NPC81074
0.6026	Remote Similarity	NPC275243
0.6026	Remote Similarity	NPC477282
0.6	Remote Similarity	NPC477447
0.6	Remote Similarity	NPC192501
0.6	Remote Similarity	NPC470155
0.6	Remote Similarity	NPC475388
0.6	Remote Similarity	NPC304499
0.6	Remote Similarity	NPC308489
0.6	Remote Similarity	NPC80463
0.6	Remote Similarity	NPC477446
0.6	Remote Similarity	NPC260116
0.6	Remote Similarity	NPC10476
0.6	Remote Similarity	NPC477284
0.6	Remote Similarity	NPC228994
0.5974	Remote Similarity	NPC133596
0.5974	Remote Similarity	NPC212453
0.5974	Remote Similarity	NPC11907
0.5974	Remote Similarity	NPC108014
0.5972	Remote Similarity	NPC469987
0.5972	Remote Similarity	NPC472741
0.5972	Remote Similarity	NPC266578
0.5972	Remote Similarity	NPC245795
0.597	Remote Similarity	NPC87828
0.597	Remote Similarity	NPC230070
0.597	Remote Similarity	NPC9880
0.5952	Remote Similarity	NPC226491
0.5952	Remote Similarity	NPC477614
0.5952	Remote Similarity	NPC470872
0.5952	Remote Similarity	NPC476379
0.5949	Remote Similarity	NPC475456
0.5946	Remote Similarity	NPC324984
0.5946	Remote Similarity	NPC131506
0.5946	Remote Similarity	NPC477821
0.5946	Remote Similarity	NPC477822
0.5946	Remote Similarity	NPC323900
0.5946	Remote Similarity	NPC477823
0.5946	Remote Similarity	NPC96322
0.5946	Remote Similarity	NPC473552
0.5946	Remote Similarity	NPC157777
0.5926	Remote Similarity	NPC69953
0.5926	Remote Similarity	NPC470261
0.5926	Remote Similarity	NPC241959
0.5926	Remote Similarity	NPC127917

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC170780 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	358
0.1-0.2	4680
0.2-0.3	3029
0.3-0.4	718
0.4-0.5	319
0.5-0.6	44
0.6-0.7	10
0.7-0.8	3
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
0.7344	Intermediate Similarity	NPD371	Approved
0.7091	Intermediate Similarity	NPD388	Approved
0.7091	Intermediate Similarity	NPD386	Approved
0.6964	Remote Similarity	NPD385	Approved
0.6964	Remote Similarity	NPD384	Approved
0.6727	Remote Similarity	NPD367	Approved
0.6479	Remote Similarity	NPD2254	Approved
0.6479	Remote Similarity	NPD2687	Approved
0.6479	Remote Similarity	NPD2686	Approved
0.6216	Remote Similarity	NPD1810	Approved
0.6216	Remote Similarity	NPD1811	Approved
0.6027	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3168	Discontinued
0.5902	Remote Similarity	NPD9410	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD1460	Approved
0.5882	Remote Similarity	NPD1145	Discontinued
0.575	Remote Similarity	NPD6928	Phase 2
0.569	Remote Similarity	NPD1462	Approved
0.5679	Remote Similarity	NPD1779	Approved
0.5679	Remote Similarity	NPD1780	Approved
0.5676	Remote Similarity	NPD4267	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	232703
ChEMBL	CHEMBL1880461
ZINC

Physicochemical Properties

Molecular Weight:	168.12
ALogP:	0.4229
MLogP:	2.34
XLogP:	1.451
# Rotatable Bonds:	3
Polar Surface Area:	25.06
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	12

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs