NPASS Natural Product

Natural Product: NPC477538

Natural Product ID:	NPC477538
Common Name:	n.a.
IUPAC Name:	[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl] acetate
Synonyms:	Cervinin 59-Acetate
Molecular Formula:	C61H104N12O14
Standard InCHIKey:	FNNLNLFVCDKLRI-DWJOKSQOSA-N
Standard InCHI:	InChI=1S/C61H104N12O14/c1-33(2)29-40(32-87-39(11)75)64-53(82)46(36(7)8)66-51(80)44-24-21-27-72(44)55(84)59(14,15)67-47(76)37(9)62-50(79)43-23-20-26-71(43)56(85)60(16,17)69-49(78)42(31-35(5)6)65-54(83)58(12,13)70-52(81)45-25-22-28-73(45)57(86)61(18,19)68-48(77)41(30-34(3)4)63-38(10)74/h33-37,40-46H,20-32H2,1-19H3,(H,62,79)(H,63,74)(H,64,82)(H,65,83)(H,66,80)(H,67,76)(H,68,77)(H,69,78)(H,70,81)/t37-,40-,41-,42-,43-,44-,45-,46-/m0/s1
Canonical SMILES:	CC(C[C@@H](C(=NC(C(=O)N1CCC[C@H]1C(=N[C@H](C(=NC(C(=O)N1CCC[C@H]1C(=N[C@H](C(=N[C@@H](CC(C)C)COC(=O)C)O)C(C)C)O)(C)C)O)C)O)(C)C)O)N=C(C(N=C([C@@H]1CCCN1C(=O)C(N=C([C@@H](N=C(O)C)CC(C)C)O)(C)C)O)(C)C)O)C
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
NPO33676	Mycogone cervina	Species	Hypocreaceae	Eukaryota				PMID[15043434]

Biological Activity

Activity Type	# Activity
IC50	2
Others	3

Activity Type	# Activity
Cell Line	1
Organism	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell Line	L1210	Mus musculus	IC50	=	32	ug/ml	15043434
NPT2	Others	Unspecified		IC50	=	40	ug/ml	15043434
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	11	mm	15043434
NPT4876	Organism	Brevibacillus brevis	Brevibacillus brevis	IZ	=	10	mm	15043434
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	IZ	=	16	mm	15043434

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 NPC477538 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	94
0.1-0.2	10158
0.2-0.3	15916
0.3-0.4	3624
0.4-0.5	805
0.5-0.6	201
0.6-0.7	61
0.7-0.8	21
0.8-0.85	8
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9176	High Similarity	NPC477539
0.8353	Intermediate Similarity	NPC31756
0.8256	Intermediate Similarity	NPC476156
0.8256	Intermediate Similarity	NPC476137
0.8256	Intermediate Similarity	NPC476243
0.8256	Intermediate Similarity	NPC476117
0.8161	Intermediate Similarity	NPC476302
0.8077	Intermediate Similarity	NPC63191
0.8077	Intermediate Similarity	NPC471202
0.7957	Intermediate Similarity	NPC475801
0.7957	Intermediate Similarity	NPC474593
0.7872	Intermediate Similarity	NPC474576
0.7789	Intermediate Similarity	NPC471098
0.7789	Intermediate Similarity	NPC62263
0.7789	Intermediate Similarity	NPC173763
0.7327	Intermediate Similarity	NPC220234
0.7327	Intermediate Similarity	NPC475440
0.7283	Intermediate Similarity	NPC53858
0.7283	Intermediate Similarity	NPC84128
0.7157	Intermediate Similarity	NPC475758
0.7143	Intermediate Similarity	NPC323720
0.7143	Intermediate Similarity	NPC128303
0.7115	Intermediate Similarity	NPC301148
0.7115	Intermediate Similarity	NPC5864
0.7115	Intermediate Similarity	NPC124554
0.7087	Intermediate Similarity	NPC475791
0.7087	Intermediate Similarity	NPC13175
0.708	Intermediate Similarity	NPC469899
0.7075	Intermediate Similarity	NPC241394
0.7048	Intermediate Similarity	NPC198344
0.6981	Remote Similarity	NPC124549
0.6966	Remote Similarity	NPC256312
0.6966	Remote Similarity	NPC266888
0.6966	Remote Similarity	NPC161774
0.6961	Remote Similarity	NPC134504
0.6961	Remote Similarity	NPC473597
0.6961	Remote Similarity	NPC47076
0.6957	Remote Similarity	NPC312315
0.6952	Remote Similarity	NPC475149
0.6952	Remote Similarity	NPC471097
0.6932	Remote Similarity	NPC214532
0.6932	Remote Similarity	NPC196007
0.6932	Remote Similarity	NPC76297
0.6916	Remote Similarity	NPC475637
0.6809	Remote Similarity	NPC475542
0.6809	Remote Similarity	NPC470783
0.6789	Remote Similarity	NPC67009
0.6789	Remote Similarity	NPC171734
0.6778	Remote Similarity	NPC209156
0.6768	Remote Similarity	NPC275715
0.6757	Remote Similarity	NPC476875
0.6737	Remote Similarity	NPC246005
0.6559	Remote Similarity	NPC59867
0.6552	Remote Similarity	NPC128005
0.6552	Remote Similarity	NPC84182
0.6522	Remote Similarity	NPC327272
0.6422	Remote Similarity	NPC476877
0.6413	Remote Similarity	NPC126186
0.6413	Remote Similarity	NPC263281
0.6374	Remote Similarity	NPC470781
0.6339	Remote Similarity	NPC207820
0.6311	Remote Similarity	NPC476019
0.6306	Remote Similarity	NPC476876
0.6277	Remote Similarity	NPC470782
0.6275	Remote Similarity	NPC322966
0.6264	Remote Similarity	NPC478256
0.6263	Remote Similarity	NPC472351
0.6237	Remote Similarity	NPC320221
0.6237	Remote Similarity	NPC138435
0.6237	Remote Similarity	NPC178919
0.6224	Remote Similarity	NPC184473
0.6207	Remote Similarity	NPC243964
0.6195	Remote Similarity	NPC296143
0.617	Remote Similarity	NPC86064
0.6154	Remote Similarity	NPC29598
0.6154	Remote Similarity	NPC212866
0.6154	Remote Similarity	NPC472579
0.6146	Remote Similarity	NPC477145
0.6146	Remote Similarity	NPC473741
0.6129	Remote Similarity	NPC141325
0.6122	Remote Similarity	NPC23984
0.6116	Remote Similarity	NPC315188
0.6105	Remote Similarity	NPC476130
0.6105	Remote Similarity	NPC476324
0.6064	Remote Similarity	NPC43219
0.6055	Remote Similarity	NPC475188
0.6044	Remote Similarity	NPC10716
0.6044	Remote Similarity	NPC306696
0.6033	Remote Similarity	NPC470652
0.6017	Remote Similarity	NPC103391
0.6017	Remote Similarity	NPC472536
0.5978	Remote Similarity	NPC314273
0.5978	Remote Similarity	NPC322274
0.5978	Remote Similarity	NPC193280
0.5966	Remote Similarity	NPC296043
0.595	Remote Similarity	NPC477237
0.5942	Remote Similarity	NPC240848
0.592	Remote Similarity	NPC309525
0.5917	Remote Similarity	NPC329216
0.5914	Remote Similarity	NPC476285
0.59	Remote Similarity	NPC6902
0.5889	Remote Similarity	NPC128559
0.5888	Remote Similarity	NPC301010
0.5882	Remote Similarity	NPC476978
0.5865	Remote Similarity	NPC473495
0.5854	Remote Similarity	NPC477238
0.5842	Remote Similarity	NPC235078
0.584	Remote Similarity	NPC470654
0.584	Remote Similarity	NPC470650
0.584	Remote Similarity	NPC470653
0.5833	Remote Similarity	NPC280066
0.5824	Remote Similarity	NPC287693
0.5804	Remote Similarity	NPC188785
0.5789	Remote Similarity	NPC205176
0.5784	Remote Similarity	NPC145748
0.5784	Remote Similarity	NPC95478
0.5784	Remote Similarity	NPC155670
0.578	Remote Similarity	NPC117829
0.5747	Remote Similarity	NPC472578
0.5745	Remote Similarity	NPC476291
0.5743	Remote Similarity	NPC284456
0.573	Remote Similarity	NPC314510
0.5728	Remote Similarity	NPC227051
0.5726	Remote Similarity	NPC160688
0.5725	Remote Similarity	NPC316008
0.5725	Remote Similarity	NPC313867
0.5714	Remote Similarity	NPC52533
0.5703	Remote Similarity	NPC470655
0.5703	Remote Similarity	NPC470651
0.5693	Remote Similarity	NPC77905
0.5692	Remote Similarity	NPC120335
0.5683	Remote Similarity	NPC314358
0.5667	Remote Similarity	NPC105297
0.566	Remote Similarity	NPC155230
0.5652	Remote Similarity	NPC314388
0.5652	Remote Similarity	NPC315283
0.5648	Remote Similarity	NPC315237
0.5635	Remote Similarity	NPC50520
0.5607	Remote Similarity	NPC477729

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC477538 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	77
0.1-0.2	1366
0.2-0.3	5413
0.3-0.4	1666
0.4-0.5	528
0.5-0.6	86
0.6-0.7	19
0.7-0.8	6
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
0.7955	Intermediate Similarity	NPD7763	Phase 2
0.7955	Intermediate Similarity	NPD7762	Phase 2
0.7912	Intermediate Similarity	NPD7760	Phase 2
0.7912	Intermediate Similarity	NPD7759	Phase 2
0.7755	Intermediate Similarity	NPD8038	Phase 2
0.7374	Intermediate Similarity	NPD7841	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD3723	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD1125	Discovery
0.6915	Remote Similarity	NPD2683	Discontinued
0.68	Remote Similarity	NPD4261	Phase 1
0.6729	Remote Similarity	NPD6122	Discontinued
0.6667	Remote Similarity	NPD3177	Phase 3
0.6629	Remote Similarity	NPD1439	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD2220	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD3715	Approved
0.6415	Remote Similarity	NPD3713	Approved
0.6415	Remote Similarity	NPD3714	Approved
0.6311	Remote Similarity	NPD4780	Clinical (unspecified phase)
0.63	Remote Similarity	NPD5791	Phase 2
0.6154	Remote Similarity	NPD7840	Approved
0.6154	Remote Similarity	NPD3724	Clinical (unspecified phase)
0.61	Remote Similarity	NPD9577	Approved
0.6082	Remote Similarity	NPD4815	Discontinued
0.6	Remote Similarity	NPD6120	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5792	Clinical (unspecified phase)
0.5978	Remote Similarity	NPD620	Approved
0.5941	Remote Similarity	NPD3733	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD2682	Approved
0.5826	Remote Similarity	NPD6937	Approved
0.5806	Remote Similarity	NPD7652	Discontinued
0.5765	Remote Similarity	NPD4276	Approved
0.5765	Remote Similarity	NPD4277	Approved
0.5745	Remote Similarity	NPD9649	Approved
0.5727	Remote Similarity	NPD1784	Approved
0.5699	Remote Similarity	NPD322	Phase 1
0.5698	Remote Similarity	NPD1456	Approved
0.5648	Remote Similarity	NPD6699	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD4825	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	11400611
ChEMBL	CHEMBL455479
ZINC

Physicochemical Properties

Molecular Weight:	1228.78
ALogP:	-0.1678
MLogP:	5.31
XLogP:	6.494
# Rotatable Bonds:	61
Polar Surface Area:	380.54
# H-Bond Aceptor:	26
# H-Bond Donor:	9
# Rings:	3
# Heavy Atoms:	87

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