NPASS Natural Product

Natural Product: NPC110129

Natural Product ID:	NPC110129
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H22N6O4S2
Standard InCHIKey:	CRISVSOALHAQCE-LKFCYVNXSA-N
Standard InCHI:	InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1
Canonical SMILES:	C[C@@H]1N=C(O)c2csc(n2)[C@H](N=C(O)c2nc(CN=C(c3nc1oc3C)O)sc2)C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28833	Eleutherococcus sieboldianus	Species	Araliaceae	Eukaryota	UNPD*
NPO8623	Anneissia japonica	Species	Comatulidae	Eukaryota	UNPD*
NPO1537	Vaccinium arctostaphylos	Species	Ericaceae	Eukaryota	UNPD*
NPO19804	Lycopodium saururus	Species	Lycopodiaceae	Eukaryota	UNPD*
NPO8305	Katsuwonus pelamis	Species	Scombridae	Eukaryota	UNPD*
NPO12744	Ajuga nipponensis	Species	Lamiaceae	Eukaryota	UNPD*
NPO19541	Smilax moranensis	Species	Smilacaceae	Eukaryota	UNPD*
NPO5335	Nostoc sp	Species	Nostocaceae	Bacteria	UNPD*
NPO10879	Lasius meridionalis	Species	Formicidae	Eukaryota	UNPD*
NPO4198	Ungernia vvedenskyi	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO1969	Streptomyces pilosus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO7788	Rana catesbeiana	Species	Ranidae	Eukaryota	UNPD*
NPO9705	Meyerozyma guilliermondii	Species	Debaryomycetaceae	Eukaryota	UNPD*
NPO8945	Grevillea robusta	Species	Proteaceae	Eukaryota	UNPD*
NPO18618	Neurolaena lobata	Species	Asteraceae	Eukaryota	UNPD*
NPO3613	Eriobotrya deflexa	Species	Rosaceae	Eukaryota	UNPD*
NPO7240	Osteospermum oppositifolium	Species	Asteraceae	Eukaryota	UNPD*
NPO23436	Cladrastis sikokiana	Species	Fabaceae	Eukaryota	UNPD*
NPO4541	Capnella lacertiliensis	Species	Nephtheidae	Eukaryota	UNPD*
NPO8811	Cytisus prolifer	Species	Fabaceae	Eukaryota	UNPD*
NPO8426	Tinospora rumphii	Species	Menispermaceae	Eukaryota	UNPD*
NPO834	Peperomia clusiifolia	Species	Piperaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
GI50	55

Activity Type	# Activity
Cell Line	55

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	58479.01	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	37239.17	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	61094.2	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	79250.13	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	42266.86	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	23067.47	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	54827.7	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	81658.24	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	85113.8	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	30060.76	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	35237.09	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	9571.94	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	26730.06	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	61376.2	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	95499.26	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	14321.88	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	47206.3	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	43651.58	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	95719.41	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	52844.53	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	85506.67	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	45814.19	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	82224.26	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	40271.7	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50	28510.18	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	66680.68	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	81470.43	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	44874.54	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	29853.83	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	18365.38	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	75335.56	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	57411.65	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	42854.85	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	65012.97	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	8336.81	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	75683.29	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 NPC110129 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	225
0.1-0.2	13580
0.2-0.3	13958
0.3-0.4	2825
0.4-0.5	203
0.5-0.6	78
0.6-0.7	11
0.7-0.8	2
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC201014
0.9866	High Similarity	NPC222391
0.9796	High Similarity	NPC217981
0.9671	High Similarity	NPC34319
0.9542	High Similarity	NPC256912
0.8581	High Similarity	NPC50274
0.8428	Intermediate Similarity	NPC237219
0.7617	Intermediate Similarity	NPC235866
0.7124	Intermediate Similarity	NPC51692
0.6975	Remote Similarity	NPC103268
0.6943	Remote Similarity	NPC89592
0.6908	Remote Similarity	NPC214375
0.677	Remote Similarity	NPC74917
0.6728	Remote Similarity	NPC120917
0.671	Remote Similarity	NPC135558
0.6627	Remote Similarity	NPC475390
0.6582	Remote Similarity	NPC267605
0.6465	Remote Similarity	NPC315872
0.6304	Remote Similarity	NPC164006
0.6138	Remote Similarity	NPC132662
0.5943	Remote Similarity	NPC469801
0.5888	Remote Similarity	NPC49195
0.5817	Remote Similarity	NPC315061
0.58	Remote Similarity	NPC315411
0.5798	Remote Similarity	NPC475554
0.5753	Remote Similarity	NPC216720
0.5729	Remote Similarity	NPC134480
0.5722	Remote Similarity	NPC161242
0.5722	Remote Similarity	NPC210424
0.5722	Remote Similarity	NPC476080
0.5722	Remote Similarity	NPC475534
0.5707	Remote Similarity	NPC96016
0.5699	Remote Similarity	NPC473704
0.5692	Remote Similarity	NPC475330
0.5663	Remote Similarity	NPC263485
0.5663	Remote Similarity	NPC229160
0.5663	Remote Similarity	NPC174652
0.5663	Remote Similarity	NPC25316

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC110129 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	1596
0.2-0.3	4109
0.3-0.4	2914
0.4-0.5	382
0.5-0.6	20
0.6-0.7	2
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
0.6465	Remote Similarity	NPD6444	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD2623	Phase 1
0.5805	Remote Similarity	NPD7896	Approved

Structure

CID110129 OpenBabel06191715462D 32 35 0 0 1 0 0 0 0 0999 V2000 -2.1356 -0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 3.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 0.9286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3544 2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -0.1908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6815 2.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 3.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 0.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 2.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -0.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 2.0518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -0.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 0.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 3.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 1.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 2.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 31 1 0 0 0 0 7 12 2 0 0 0 0 7 32 1 0 0 0 0 9 3 1 6 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 23 2 0 0 0 0 13 31 1 0 0 0 0 14 8 1 1 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 22 2 3 0 0 0 16 27 1 0 0 0 0 17 25 2 3 0 0 0 17 28 1 0 0 0 0 18 21 2 3 0 0 0 18 29 1 0 0 0 0 19 26 2 0 0 0 0 19 30 1 0 0 0 0 20 24 2 0 0 0 0 20 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	393060
ChEMBL	CHEMBL2002878
ZINC

Physicochemical Properties

Molecular Weight:	474.11
ALogP:	1.3084
MLogP:	2.34
XLogP:	2.863
# Rotatable Bonds:	8
Polar Surface Area:	206.06
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	32

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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