NPASS Natural Product

Natural Product: NPC51086

Natural Product ID:	NPC51086
Common Name:	Halomon
IUPAC Name:	(3S,6R)-6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene
Synonyms:
Molecular Formula:	C10H15Br2Cl3
Standard InCHIKey:	OVLCIYBVQSJPKK-PSASIEDQSA-N
Standard InCHI:	InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1
Canonical SMILES:	BrC[C@@](C(=C)Cl)(CC[C@H](C(Cl)(C)C)Br)Cl
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
NPO32563	portieria hornemannii	Species	Rhizophyllidaceae	Eukaryota				PMID[7996553]
NPO32563	portieria hornemannii	Species	Rhizophyllidaceae	Eukaryota		Madagascar		PMID[16643029]

Biological Activity

Activity Type	# Activity
GI50	60
Others	3

Activity Type	# Activity
Cell Line	62
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT385	Cell Line	SR	Homo sapiens	GI50		7211.07	nM	19496609
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		377.57	nM	25554367
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		12331.05	nM	19969457
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		120.78	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		12764.39	nM	8984161
NPT83	Cell Line	MCF7	Homo sapiens	GI50		822.24	nM	17132069
NPT371	Cell Line	UO-31	Homo sapiens	GI50		959.4	nM	Open TG-GATES in vivo data: Hematology
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		391.74	nM	10.6019/CHEMBL1201861
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		959.4	nM	10.6019/CHEMBL1201861
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		790.68	nM	16378381
NPT396	Cell Line	T47D	Homo sapiens	GI50		3176.87	nM	16933872
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		1462.18	nM	20719504
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		1273.5	nM	18715034
NPT323	Cell Line	SW-620	Homo sapiens	GI50		2065.38	nM	19215141
NPT376	Cell Line	A498	Homo sapiens	GI50		1967.89	nM	12542359
NPT384	Cell Line	TK-10	Homo sapiens	GI50		1807.17	nM	19576785
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		60.67	nM	DrugMatrix in vitro pharmacology data
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		9571.94	nM	9548875
NPT401	Cell Line	786-0	Homo sapiens	GI50		147.23	nM	16872131
NPT139	Cell Line	HT-29	Homo sapiens	GI50		783.43	nM	23675651
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		1489.36	nM	14643343
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		15452.54	nM	17512094
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		14354.89	nM	1517742
NPT394	Cell Line	EKVX	Homo sapiens	GI50		3639.15	nM	18183025
NPT457	Cell Line	BT-549	Homo sapiens	GI50		1294.2	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		17701.09	nM	15270558
NPT116	Cell Line	HL-60	Homo sapiens	GI50		420.73	nM	19271765
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		610.94	nM	21561780
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		1559.55	nM	10649969
NPT395	Cell Line	SF-268	Homo sapiens	GI50		515.23	nM	12444692
NPT81	Cell Line	A549	Homo sapiens	GI50		2123.24	nM	18788725
NPT2752	Individual Protein	DNA (cytosine-5)-methyltransferase 1	Homo sapiens	Activity	=	1.25	nM	18227183
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		337.29	nM	19075048
NPT369	Cell Line	ACHN	Homo sapiens	GI50		1013.91	nM	24183741
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		11402.5	nM	11784156
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		1458.81	nM	1517739
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		2013.72	nM	9871756
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		448.75	nM	DrugMatrix in vitro pharmacology data
NPT111	Cell Line	K562	Homo sapiens	GI50		916.22	nM	15646539
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		1836.54	nM	20025236
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		1592.21	nM	21539301
NPT3804	Cell Line	Human Tumor Cell lines		GI50	=	676	nM	10377223
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		954.99	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		15667.51	nM	24900585
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		16982.44	nM	20028029
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		3191.54	nM	23350733
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		1158.78	nM	11170658
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		230.14	nM	11325244
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		1694.34	nM	8984155
NPT380	Cell Line	U-251	Homo sapiens	GI50		181.13	nM	10.1007/s00044-011-9767-1
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		1503.14	nM	8864237
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		11455.13	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		1016.25	nM	21084196
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		1725.84	nM	17896816
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		6668.07	nM	19848433
NPT306	Cell Line	PC-3	Homo sapiens	GI50		319.15	nM	17958396
NPT3804	Cell Line	Human Tumor Cell lines		TGI	=	3020	nM	19738026
NPT3804	Cell Line	Human Tumor Cell lines		LC50	=	11500	nM	19738026
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		1399.59	nM	18591275
NPT374	Cell Line	SF-539	Homo sapiens	GI50		562.34	nM	21440339
NPT90	Cell Line	DU-145	Homo sapiens	GI50		1101.54	nM	15974609
NPT386	Cell Line	KM12	Homo sapiens	GI50		926.83	nM	17958396
NPT368	Cell Line	SN12C	Homo sapiens	GI50		3228.49	nM	17958396

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 NPC51086 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	501
0.1-0.2	20902
0.2-0.3	8622
0.3-0.4	746
0.4-0.5	98
0.5-0.6	6
0.6-0.7	7
0.7-0.8	2
0.8-0.85	1
0.85-0.9	1
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9487	High Similarity	NPC180409
0.9	High Similarity	NPC474773
0.9	High Similarity	NPC160588
0.878	High Similarity	NPC99746
0.8293	Intermediate Similarity	NPC107849
0.7805	Intermediate Similarity	NPC55269
0.7442	Intermediate Similarity	NPC259702
0.6977	Remote Similarity	NPC101811
0.68	Remote Similarity	NPC469971
0.6667	Remote Similarity	NPC469969
0.6545	Remote Similarity	NPC183031
0.6481	Remote Similarity	NPC469962
0.6136	Remote Similarity	NPC201753
0.6102	Remote Similarity	NPC52966
0.5932	Remote Similarity	NPC110214
0.5893	Remote Similarity	NPC469967
0.56	Remote Similarity	NPC473533

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC51086 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	712
0.1-0.2	7284
0.2-0.3	1125
0.3-0.4	38
0.4-0.5	2
0.5-0.6	0
0.6-0.7	0
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
		NPD

Structure

External Identifiers

PubChem CID	132430
ChEMBL	CHEMBL136685
ZINC

Physicochemical Properties

Molecular Weight:	397.86
ALogP:	4.5804
MLogP:	2.01
XLogP:	5.538
# Rotatable Bonds:	13
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	15

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