NPASS Natural Product

Natural Product: NPC97580

Natural Product ID:	NPC97580
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H22N2O5S2
Standard InCHIKey:	AVDUYOJPBSBNCQ-PSJNWGMYSA-N
Standard InCHI:	InChI=1S/C20H22N2O5S2/c1-28-19-8-11-4-3-5-13(23)15(11)21(19)18(26)20(29-2)9-12-10-27-7-6-14(24)16(12)22(20)17(19)25/h3-7,10,13-16,23-24H,8-9H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1
Canonical SMILES:	CS[C@@]12CC3=COC=C[C@@H]([C@H]3N1C(=O)[C@]1(N(C2=O)[C@@H]2[C@@H](O)C=CC=C2C1)SC)O
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
NPO33429	menisporopsis theobromae bcc 3975	Species	NA	Eukaryota				PMID[17067151]

Biological Activity

Activity Type	# Activity
IC50	4
MIC	1

Activity Type	# Activity
Cell Line	2
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	7140	nM	25537529
NPT91	Cell Line	KB	Homo sapiens	IC50	>	46000	nM	25136754
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	>	46000	nM	25397992
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	>	46000	nM	17315955
NPT2	Others	Unspecified		IC50	>	46000	nM	22469701

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 NPC97580 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	69
0.1-0.2	494
0.2-0.3	7028
0.3-0.4	19498
0.4-0.5	3320
0.5-0.6	452
0.6-0.7	17
0.7-0.8	4
0.8-0.85	4
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8974	High Similarity	NPC17581
0.8974	High Similarity	NPC476155
0.8655	High Similarity	NPC470300
0.825	Intermediate Similarity	NPC272166
0.8182	Intermediate Similarity	NPC66007
0.8085	Intermediate Similarity	NPC475342
0.8062	Intermediate Similarity	NPC41162
0.7984	Intermediate Similarity	NPC470788
0.7561	Intermediate Similarity	NPC469455
0.7424	Intermediate Similarity	NPC262880
0.7424	Intermediate Similarity	NPC247902
0.6879	Remote Similarity	NPC82129
0.6803	Remote Similarity	NPC471680
0.6692	Remote Similarity	NPC314550
0.6622	Remote Similarity	NPC276822
0.6617	Remote Similarity	NPC28542
0.6596	Remote Similarity	NPC120335
0.641	Remote Similarity	NPC475975
0.6403	Remote Similarity	NPC211848
0.6299	Remote Similarity	NPC188785
0.6286	Remote Similarity	NPC36254
0.6154	Remote Similarity	NPC220396
0.6111	Remote Similarity	NPC8325
0.6045	Remote Similarity	NPC251122
0.6032	Remote Similarity	NPC469739
0.6029	Remote Similarity	NPC309731
0.6015	Remote Similarity	NPC474099
0.6014	Remote Similarity	NPC309525
0.5985	Remote Similarity	NPC474984
0.5984	Remote Similarity	NPC324506
0.5957	Remote Similarity	NPC315188
0.5956	Remote Similarity	NPC474995
0.5952	Remote Similarity	NPC313265
0.5948	Remote Similarity	NPC475266
0.5948	Remote Similarity	NPC309450
0.5948	Remote Similarity	NPC304299
0.5948	Remote Similarity	NPC247776
0.5948	Remote Similarity	NPC475278
0.5942	Remote Similarity	NPC271115
0.5942	Remote Similarity	NPC288629
0.594	Remote Similarity	NPC271562
0.5915	Remote Similarity	NPC302169
0.5882	Remote Similarity	NPC277341
0.5882	Remote Similarity	NPC226982
0.5862	Remote Similarity	NPC476951
0.5846	Remote Similarity	NPC474985
0.5845	Remote Similarity	NPC266910
0.5844	Remote Similarity	NPC71866
0.5839	Remote Similarity	NPC475987
0.5839	Remote Similarity	NPC313348
0.5833	Remote Similarity	NPC476877
0.5829	Remote Similarity	NPC302235
0.5804	Remote Similarity	NPC273185
0.5795	Remote Similarity	NPC475609
0.5786	Remote Similarity	NPC283783
0.5778	Remote Similarity	NPC207820
0.5775	Remote Similarity	NPC11379
0.5758	Remote Similarity	NPC474244
0.5752	Remote Similarity	NPC25025
0.5746	Remote Similarity	NPC476876
0.5745	Remote Similarity	NPC476952
0.5732	Remote Similarity	NPC243412
0.5714	Remote Similarity	NPC315848
0.5714	Remote Similarity	NPC471768
0.5714	Remote Similarity	NPC199831
0.5714	Remote Similarity	NPC89489
0.5714	Remote Similarity	NPC315210
0.5714	Remote Similarity	NPC474827
0.5714	Remote Similarity	NPC474828
0.5714	Remote Similarity	NPC68001
0.5705	Remote Similarity	NPC161644
0.5693	Remote Similarity	NPC469603
0.5682	Remote Similarity	NPC77703
0.5676	Remote Similarity	NPC25327
0.5676	Remote Similarity	NPC470539
0.5672	Remote Similarity	NPC133420
0.5662	Remote Similarity	NPC476276
0.5652	Remote Similarity	NPC476875
0.5649	Remote Similarity	NPC473955
0.5642	Remote Similarity	NPC329731
0.5639	Remote Similarity	NPC473289
0.5629	Remote Similarity	NPC130309
0.562	Remote Similarity	NPC298484
0.56	Remote Similarity	NPC469666

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97580 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	84
0.1-0.2	284
0.2-0.3	1985
0.3-0.4	5125
0.4-0.5	1455
0.5-0.6	222
0.6-0.7	5
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.825	Intermediate Similarity	NPD1000	Clinical (unspecified phase)
0.6204	Remote Similarity	NPD2099	Approved
0.6144	Remote Similarity	NPD5265	Approved
0.6144	Remote Similarity	NPD5264	Approved
0.6061	Remote Similarity	NPD2147	Approved
0.6026	Remote Similarity	NPD4126	Approved
0.5887	Remote Similarity	NPD2645	Approved
0.5839	Remote Similarity	NPD2090	Approved
0.5816	Remote Similarity	NPD3159	Discontinued
0.5793	Remote Similarity	NPD3677	Clinical (unspecified phase)
0.5732	Remote Similarity	NPD7118	Clinical (unspecified phase)
0.5694	Remote Similarity	NPD1806	Approved
0.5685	Remote Similarity	NPD8273	Phase 1
0.5658	Remote Similarity	NPD3561	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD6073	Approved
0.5649	Remote Similarity	NPD5725	Approved
0.5643	Remote Similarity	NPD2100	Approved
0.5634	Remote Similarity	NPD1773	Discontinued
0.563	Remote Similarity	NPD7333	Discontinued
0.56	Remote Similarity	NPD4175	Approved
0.56	Remote Similarity	NPD4177	Approved

Structure

NPC97580 OpenBabel07101718232D 29 33 0 0 1 0 0 0 0 0999 V2000 0.5352 2.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 0.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7329 0.3145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9401 0.5181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9890 0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -0.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 1.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -1.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -1.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.5181 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 11 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 6 0 0 0 14 16 1 0 0 0 0 14 24 1 6 0 0 0 15 11 1 1 0 0 0 15 21 1 0 0 0 0 16 12 1 1 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 0 0 0 0 19 28 1 1 0 0 0 20 22 1 0 0 0 0 20 29 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	16091527
ChEMBL	CHEMBL511271
ZINC

Physicochemical Properties

Molecular Weight:	434.10
ALogP:	-0.5573
MLogP:	2.67
XLogP:	-1.011
# Rotatable Bonds:	6
Polar Surface Area:	140.91
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	29

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