NPASS Natural Product

Natural Product: NPC477419

Natural Product ID:	NPC477419
Common Name:	Discorhabdin H2
IUPAC Name:
Synonyms:	Discorhabdin H2
Molecular Formula:	C25H22N6O4S2.2C2HF3O2
Standard InCHIKey:	XYOFYZCUVHNSOB-XBHUFHNPSA-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

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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]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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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

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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 NPC477419 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

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC470141
0.5602	Remote Similarity	NPC282247
0.5639	Remote Similarity	NPC268966
0.5654	Remote Similarity	NPC116555
0.5662	Remote Similarity	NPC477634

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC477419 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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD6092	Discontinued
0.5603	Remote Similarity	NPD3469	Phase 3
0.5608	Remote Similarity	NPD7241	Phase 3
0.5608	Remote Similarity	NPD7242	Phase 3
0.5612	Remote Similarity	NPD4415	Approved

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Structure

External Identifiers

PubChem CID	54579937
ChEMBL	CHEMBL1269164
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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