NPASS Natural Product

Natural Product: NPC284456

Natural Product ID:	NPC284456
Common Name:	Sclerotiotide B
IUPAC Name:	(2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide
Synonyms:	sclerotiotide B
Molecular Formula:	C21H34N4O4
Standard InCHIKey:	YDMIIJJQQVACFZ-DHHXFONYSA-N
Standard InCHI:	InChI=1S/C21H34N4O4/c1-7-8-9-12-17(26)23-16-11-10-13-22-19(27)15(4)24(5)21(29)18(14(2)3)25(6)20(16)28/h7-9,12,14-16,18H,10-11,13H2,1-6H3,(H,22,27)(H,23,26)/b8-7+,12-9+/t15-,16-,18-/m0/s1
Canonical SMILES:	C/C=C/C=C/C(=N[C@H]1CCCN=C(O)[C@@H](N(C(=O)[C@@H](N(C1=O)C)C(C)C)C)C)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
NPO33363	aspergillus sclerotiorum pt06-1	Species	Aspergillaceae	Eukaryota				PMID[20503985]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	3800	nM	19761234

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 NPC284456 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	45
0.1-0.2	2473
0.2-0.3	21627
0.3-0.4	5342
0.4-0.5	1050
0.5-0.6	297
0.6-0.7	50
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9737	High Similarity	NPC6902
0.9231	High Similarity	NPC184473
0.9146	High Similarity	NPC155230
0.8523	High Similarity	NPC469739
0.7333	Intermediate Similarity	NPC473495
0.6854	Remote Similarity	NPC53858
0.6854	Remote Similarity	NPC84128
0.6742	Remote Similarity	NPC23984
0.6703	Remote Similarity	NPC472351
0.6598	Remote Similarity	NPC38172
0.6593	Remote Similarity	NPC235078
0.6569	Remote Similarity	NPC475149
0.6569	Remote Similarity	NPC471097
0.6535	Remote Similarity	NPC475791
0.6535	Remote Similarity	NPC13175
0.6517	Remote Similarity	NPC31756
0.6512	Remote Similarity	NPC209156
0.6512	Remote Similarity	NPC161774
0.6512	Remote Similarity	NPC266888
0.6512	Remote Similarity	NPC256312
0.6471	Remote Similarity	NPC196007
0.6471	Remote Similarity	NPC76297
0.6471	Remote Similarity	NPC214532
0.6444	Remote Similarity	NPC476137
0.6444	Remote Similarity	NPC476117
0.6444	Remote Similarity	NPC476243
0.6444	Remote Similarity	NPC476156
0.6436	Remote Similarity	NPC475758
0.6415	Remote Similarity	NPC171734
0.6374	Remote Similarity	NPC476302
0.6346	Remote Similarity	NPC476877
0.6296	Remote Similarity	NPC251122
0.6263	Remote Similarity	NPC301010
0.6226	Remote Similarity	NPC476876
0.6224	Remote Similarity	NPC474576
0.6216	Remote Similarity	NPC472536
0.6216	Remote Similarity	NPC103391
0.62	Remote Similarity	NPC280066
0.6195	Remote Similarity	NPC239357
0.6186	Remote Similarity	NPC320057
0.6174	Remote Similarity	NPC315188
0.6162	Remote Similarity	NPC471098
0.6162	Remote Similarity	NPC173763
0.6162	Remote Similarity	NPC62263
0.6161	Remote Similarity	NPC296043
0.6154	Remote Similarity	NPC312315
0.6132	Remote Similarity	NPC205176
0.6122	Remote Similarity	NPC475801
0.6122	Remote Similarity	NPC474593
0.6111	Remote Similarity	NPC207820
0.6106	Remote Similarity	NPC329216
0.6042	Remote Similarity	NPC477539
0.6034	Remote Similarity	NPC160688
0.6022	Remote Similarity	NPC470783
0.6	Remote Similarity	NPC470545
0.5962	Remote Similarity	NPC220234
0.5948	Remote Similarity	NPC470652
0.5948	Remote Similarity	NPC470546
0.5946	Remote Similarity	NPC476875
0.593	Remote Similarity	NPC250953
0.593	Remote Similarity	NPC306696
0.5922	Remote Similarity	NPC473597
0.5913	Remote Similarity	NPC470544
0.5889	Remote Similarity	NPC327272
0.5882	Remote Similarity	NPC128005
0.5882	Remote Similarity	NPC470654
0.5882	Remote Similarity	NPC470650
0.5882	Remote Similarity	NPC84182
0.5882	Remote Similarity	NPC470653
0.5849	Remote Similarity	NPC188785
0.5847	Remote Similarity	NPC200964
0.581	Remote Similarity	NPC475440
0.5798	Remote Similarity	NPC50520
0.5794	Remote Similarity	NPC5864
0.5794	Remote Similarity	NPC301148
0.5794	Remote Similarity	NPC124554
0.5789	Remote Similarity	NPC246005
0.5783	Remote Similarity	NPC6795
0.5769	Remote Similarity	NPC144780
0.5761	Remote Similarity	NPC59867
0.575	Remote Similarity	NPC471992
0.5743	Remote Similarity	NPC477538
0.5741	Remote Similarity	NPC198344
0.5739	Remote Similarity	NPC473819
0.5738	Remote Similarity	NPC101719
0.5732	Remote Similarity	NPC292299
0.5732	Remote Similarity	NPC34838
0.573	Remote Similarity	NPC97614
0.5726	Remote Similarity	NPC473322
0.5714	Remote Similarity	NPC105297
0.5714	Remote Similarity	NPC273185
0.5702	Remote Similarity	NPC6975
0.5688	Remote Similarity	NPC323720
0.5688	Remote Similarity	NPC128303
0.5688	Remote Similarity	NPC124549
0.5684	Remote Similarity	NPC475542
0.5667	Remote Similarity	NPC71684
0.5663	Remote Similarity	NPC263207
0.5656	Remote Similarity	NPC222466
0.5639	Remote Similarity	NPC316008
0.5639	Remote Similarity	NPC313867
0.5636	Remote Similarity	NPC241394
0.5635	Remote Similarity	NPC130309
0.5632	Remote Similarity	NPC187315
0.5619	Remote Similarity	NPC134504
0.5619	Remote Similarity	NPC47076
0.5612	Remote Similarity	NPC475975
0.5612	Remote Similarity	NPC470943
0.561	Remote Similarity	NPC470651
0.561	Remote Similarity	NPC470655
0.5607	Remote Similarity	NPC26597

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC284456 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	62
0.1-0.2	340
0.2-0.3	4572
0.3-0.4	3380
0.4-0.5	707
0.5-0.6	93
0.6-0.7	5
0.7-0.8	2
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
0.7126	Intermediate Similarity	NPD7762	Phase 2
0.7126	Intermediate Similarity	NPD7763	Phase 2
0.6484	Remote Similarity	NPD2683	Discontinued
0.6383	Remote Similarity	NPD7759	Phase 2
0.6383	Remote Similarity	NPD7760	Phase 2
0.6047	Remote Similarity	NPD620	Approved
0.6042	Remote Similarity	NPD3723	Clinical (unspecified phase)
0.5949	Remote Similarity	NPD1456	Approved
0.5918	Remote Similarity	NPD3177	Phase 3
0.59	Remote Similarity	NPD4261	Phase 1
0.5876	Remote Similarity	NPD5791	Phase 2
0.5843	Remote Similarity	NPD266	Phase 3
0.5843	Remote Similarity	NPD265	Phase 3
0.5825	Remote Similarity	NPD7841	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD4815	Discontinued
0.5789	Remote Similarity	NPD1125	Discovery
0.5747	Remote Similarity	NPD322	Phase 1
0.5743	Remote Similarity	NPD5792	Clinical (unspecified phase)
0.5727	Remote Similarity	NPD2147	Approved
0.5714	Remote Similarity	NPD8038	Phase 2
0.568	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.5679	Remote Similarity	NPD843	Clinical (unspecified phase)
0.5679	Remote Similarity	NPD584	Approved
0.5679	Remote Similarity	NPD583	Approved
0.5679	Remote Similarity	NPD581	Approved
0.566	Remote Similarity	NPD4825	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD2090	Approved

Structure

NPC284456 OpenBabel07101718322D 29 29 0 0 1 0 0 0 0 0999 V2000 1.0860 9.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 8.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 8.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 7.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 6.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 3.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4483 5.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 4.6980 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 -1.3660 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 5.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 15 4 1 6 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 1 0 0 0 17 23 2 3 0 0 0 17 26 1 0 0 0 0 18 14 1 6 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 3 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46849844
ChEMBL	CHEMBL1164384
ZINC

Physicochemical Properties

Molecular Weight:	406.26
ALogP:	-0.5955
MLogP:	2.89
XLogP:	1.934
# Rotatable Bonds:	12
Polar Surface Area:	105.8
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	29

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