NPASS Natural Product

Natural Product: NPC477417

Natural Product ID:	NPC477417
Common Name:	Discorhabdin H
IUPAC Name:
Synonyms:	Discorhabdin H
Molecular Formula:	C25H22N6O4S2.2C2HF3O2
Standard InCHIKey:	XYOFYZCUVHNSOB-IBKZKSLSSA-N
Standard InCHI:	InChI=1S/C25H22N6O4S2.2C2HF3O2/c1-30-8-28-23(11(30)4-10(26)24(34)35)37-22-19-12(32)5-13-25(22)6-14(36-13)29-18-16(25)20-15-9(2-3-31(19)20)7-27-17(15)21(18)33;23-2(4,5)1(6)7/h5,7-8,10,14,19,22H,2-4,6,26H2,1H3,(H2,27,29,33,34,35);2(H,6,7)/t10-,14-,19+,22-,25+;;/m0../s1
Canonical SMILES:	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[O-]C(=O)[C@H](Cc1c([nH]c[n+]1C)S[C@H]1[C@H]2C(=O)C=C3[C@]41C[C@H](S3)NC1=C4C3=C4C(=CN=C4C1=O)CCN23)N
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
NPO32733	latrunculia sp.	Species	Latrunculiidae	Eukaryota		New Zealand		PMID[20860391]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	>	8200	nM	20860391

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 NPC477417 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	333
0.1-0.2	5369
0.2-0.3	20193
0.3-0.4	2768
0.4-0.5	1933
0.5-0.6	269
0.6-0.7	21
0.7-0.8	2
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	NPC477419
0.7911	Intermediate Similarity	NPC477420
0.7911	Intermediate Similarity	NPC477418
0.625	Remote Similarity	NPC477118
0.6239	Remote Similarity	NPC476252
0.6238	Remote Similarity	NPC60537
0.6233	Remote Similarity	NPC476143
0.6221	Remote Similarity	NPC469359
0.6221	Remote Similarity	NPC477120
0.6162	Remote Similarity	NPC327477
0.6154	Remote Similarity	NPC286696
0.6121	Remote Similarity	NPC477119
0.6094	Remote Similarity	NPC476158
0.6087	Remote Similarity	NPC469577
0.6087	Remote Similarity	NPC475410
0.6071	Remote Similarity	NPC185903
0.6059	Remote Similarity	NPC477416
0.6045	Remote Similarity	NPC477415
0.6045	Remote Similarity	NPC474259
0.6045	Remote Similarity	NPC23476
0.602	Remote Similarity	NPC210947
0.6	Remote Similarity	NPC469563
0.6	Remote Similarity	NPC18223
0.6	Remote Similarity	NPC237812
0.5992	Remote Similarity	NPC238945
0.5991	Remote Similarity	NPC71238
0.5991	Remote Similarity	NPC469578
0.5983	Remote Similarity	NPC54981
0.594	Remote Similarity	NPC469562
0.594	Remote Similarity	NPC220594
0.5938	Remote Similarity	NPC313504
0.5911	Remote Similarity	NPC477414
0.5911	Remote Similarity	NPC225622
0.5911	Remote Similarity	NPC221726
0.5897	Remote Similarity	NPC126634
0.5843	Remote Similarity	NPC314774
0.5843	Remote Similarity	NPC315126
0.5837	Remote Similarity	NPC323244
0.5825	Remote Similarity	NPC25465
0.5796	Remote Similarity	NPC201900
0.5787	Remote Similarity	NPC143075
0.5781	Remote Similarity	NPC324815
0.575	Remote Similarity	NPC177996
0.575	Remote Similarity	NPC147983
0.5748	Remote Similarity	NPC39092
0.5744	Remote Similarity	NPC235501
0.5744	Remote Similarity	NPC470138
0.5743	Remote Similarity	NPC328924
0.5742	Remote Similarity	NPC472833
0.5735	Remote Similarity	NPC18308
0.5735	Remote Similarity	NPC124276
0.5735	Remote Similarity	NPC472832
0.572	Remote Similarity	NPC63279
0.5707	Remote Similarity	NPC470140
0.57	Remote Similarity	NPC470139
0.5697	Remote Similarity	NPC297642
0.5693	Remote Similarity	NPC8590
0.5686	Remote Similarity	NPC295452
0.5686	Remote Similarity	NPC171393
0.5663	Remote Similarity	NPC69843
0.5662	Remote Similarity	NPC477634
0.5654	Remote Similarity	NPC116555
0.5639	Remote Similarity	NPC268966
0.5602	Remote Similarity	NPC282247
0.56	Remote Similarity	NPC470141

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC477417 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	683
0.2-0.3	2692
0.3-0.4	2900
0.4-0.5	2146
0.5-0.6	535
0.6-0.7	17
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
0.6897	Remote Similarity	NPD3108	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD3130	Discontinued
0.6432	Remote Similarity	NPD8261	Discontinued
0.6316	Remote Similarity	NPD3105	Discontinued
0.6256	Remote Similarity	NPD2604	Approved
0.6238	Remote Similarity	NPD2180	Approved
0.6173	Remote Similarity	NPD1451	Approved
0.6166	Remote Similarity	NPD9628	Approved
0.6111	Remote Similarity	NPD9627	Approved
0.6091	Remote Similarity	NPD5935	Discontinued
0.6071	Remote Similarity	NPD875	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD5461	Discontinued
0.6061	Remote Similarity	NPD5342	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD6628	Discontinued
0.601	Remote Similarity	NPD9183	Clinical (unspecified phase)
0.6009	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6	Remote Similarity	NPD9133	Approved
0.5992	Remote Similarity	NPD8075	Discontinued
0.5984	Remote Similarity	NPD2893	Phase 3
0.5983	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.5975	Remote Similarity	NPD5046	Discontinued
0.5955	Remote Similarity	NPD7245	Approved
0.5955	Remote Similarity	NPD7246	Clinical (unspecified phase)
0.5949	Remote Similarity	NPD576	Discontinued
0.5942	Remote Similarity	NPD3697	Discontinued
0.5924	Remote Similarity	NPD8271	Discontinued
0.5923	Remote Similarity	NPD7981	Discontinued
0.5885	Remote Similarity	NPD8641	Approved
0.588	Remote Similarity	NPD7834	Approved
0.5874	Remote Similarity	NPD1731	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD3966	Clinical (unspecified phase)
0.5837	Remote Similarity	NPD3967	Approved
0.5829	Remote Similarity	NPD5768	Phase 2
0.5826	Remote Similarity	NPD6381	Phase 2
0.5821	Remote Similarity	NPD3706	Clinical (unspecified phase)
0.5805	Remote Similarity	NPD7465	Suspended
0.5792	Remote Similarity	NPD5524	Approved
0.5792	Remote Similarity	NPD5523	Approved
0.5787	Remote Similarity	NPD2443	Approved
0.5787	Remote Similarity	NPD2442	Approved
0.5779	Remote Similarity	NPD6173	Approved
0.5772	Remote Similarity	NPD8292	Phase 2
0.5763	Remote Similarity	NPD3968	Approved
0.5763	Remote Similarity	NPD2408	Discontinued
0.5755	Remote Similarity	NPD5986	Approved
0.5755	Remote Similarity	NPD5987	Approved
0.575	Remote Similarity	NPD3353	Approved
0.5743	Remote Similarity	NPD567	Approved
0.5743	Remote Similarity	NPD566	Approved
0.5743	Remote Similarity	NPD568	Approved
0.5743	Remote Similarity	NPD8119	Discontinued
0.5734	Remote Similarity	NPD3877	Approved
0.5732	Remote Similarity	NPD5679	Clinical (unspecified phase)
0.5732	Remote Similarity	NPD2847	Phase 2
0.5732	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.572	Remote Similarity	NPD4960	Approved
0.572	Remote Similarity	NPD4959	Approved
0.5714	Remote Similarity	NPD3405	Phase 3
0.5714	Remote Similarity	NPD4863	Approved
0.5708	Remote Similarity	NPD3876	Approved
0.5702	Remote Similarity	NPD2008	Discontinued
0.5701	Remote Similarity	NPD717	Approved
0.5696	Remote Similarity	NPD2880	Discontinued
0.5682	Remote Similarity	NPD3041	Approved
0.5678	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.5678	Remote Similarity	NPD3411	Phase 2
0.5678	Remote Similarity	NPD3410	Approved
0.5672	Remote Similarity	NPD4495	Phase 1
0.5665	Remote Similarity	NPD5333	Clinical (unspecified phase)
0.5665	Remote Similarity	NPD6837	Clinical (unspecified phase)
0.5647	Remote Similarity	NPD5665	Clinical (unspecified phase)
0.5645	Remote Similarity	NPD6165	Phase 2
0.5645	Remote Similarity	NPD6164	Phase 2
0.5642	Remote Similarity	NPD3333	Approved
0.5642	Remote Similarity	NPD3332	Approved
0.5641	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD460	Discontinued
0.563	Remote Similarity	NPD6545	Clinical (unspecified phase)
0.5627	Remote Similarity	NPD8484	Phase 2
0.5625	Remote Similarity	NPD2411	Approved
0.5619	Remote Similarity	NPD2009	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD4415	Approved
0.5608	Remote Similarity	NPD7241	Phase 3
0.5608	Remote Similarity	NPD7242	Phase 3
0.5603	Remote Similarity	NPD3469	Phase 3
0.56	Remote Similarity	NPD6092	Discontinued

Structure

External Identifiers

PubChem CID	54581979
ChEMBL	CHEMBL1269163
ZINC

Physicochemical Properties

Molecular Weight:	534.11
ALogP:	-4.3513
MLogP:	2.89
XLogP:	-3.082
# Rotatable Bonds:	8
Polar Surface Area:	198.19
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	8
# Heavy Atoms:	37

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