NPASS Natural Product

Natural Product: NPC472007

Natural Product ID:	NPC472007
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C17H22O6
Standard InCHIKey:	ZJRRBLMTRFXLMZ-PIGZYNQJSA-N
Standard InCHI:	InChI=1S/C17H22O6/c1-11-7-8-13(18)6-4-3-5-12-9-14(19)10-15(22-2)17(12,21)16(20)23-11/h9-11,21H,3-8H2,1-2H3/t11-,17-/m1/s1
Canonical SMILES:	COC1=CC(=O)C=C2[C@]1(O)C(=O)O[C@H](C)CCC(=O)CCCC2
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
NPO32516	ficus auriculata	Species	Moraceae	Eukaryota				PMID[25008455]

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	19.62	%	24387347
NPT2	Others	Unspecified	Activity	=	10.92	%	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified	Activity	=	12.54	%	DrugMatrix in vitro pharmacology data

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 NPC472007 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	114
0.1-0.2	782
0.2-0.3	2857
0.3-0.4	5685
0.4-0.5	11692
0.5-0.6	5691
0.6-0.7	3478
0.7-0.8	572
0.8-0.85	14
0.85-0.9	2
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9877	High Similarity	NPC472009
0.9639	High Similarity	NPC472008
0.8539	High Similarity	NPC265856
0.8539	High Similarity	NPC166554
0.8387	Intermediate Similarity	NPC20066
0.8372	Intermediate Similarity	NPC477786
0.8372	Intermediate Similarity	NPC477784
0.8372	Intermediate Similarity	NPC477785
0.8352	Intermediate Similarity	NPC469645
0.8352	Intermediate Similarity	NPC469692
0.8333	Intermediate Similarity	NPC471399
0.8298	Intermediate Similarity	NPC300584
0.8261	Intermediate Similarity	NPC121825
0.8229	Intermediate Similarity	NPC39996
0.8132	Intermediate Similarity	NPC477684
0.8	Intermediate Similarity	NPC179659
0.8	Intermediate Similarity	NPC23622
0.8	Intermediate Similarity	NPC471738
0.798	Intermediate Similarity	NPC469852
0.7978	Intermediate Similarity	NPC187529
0.7938	Intermediate Similarity	NPC110443
0.7938	Intermediate Similarity	NPC185141
0.7938	Intermediate Similarity	NPC133907
0.7938	Intermediate Similarity	NPC46998
0.7938	Intermediate Similarity	NPC128733
0.7931	Intermediate Similarity	NPC275766
0.79	Intermediate Similarity	NPC469853
0.7882	Intermediate Similarity	NPC473536
0.7841	Intermediate Similarity	NPC475690
0.7791	Intermediate Similarity	NPC478122
0.7791	Intermediate Similarity	NPC231739
0.7778	Intermediate Similarity	NPC118902
0.7778	Intermediate Similarity	NPC104161
0.7778	Intermediate Similarity	NPC469980
0.7778	Intermediate Similarity	NPC77971
0.7755	Intermediate Similarity	NPC474339
0.7755	Intermediate Similarity	NPC469851
0.7755	Intermediate Similarity	NPC474742
0.7755	Intermediate Similarity	NPC164598
0.7742	Intermediate Similarity	NPC469464
0.7738	Intermediate Similarity	NPC160540
0.7732	Intermediate Similarity	NPC35717
0.7732	Intermediate Similarity	NPC306908
0.7717	Intermediate Similarity	NPC87189
0.7717	Intermediate Similarity	NPC228415
0.7708	Intermediate Similarity	NPC93271
0.7708	Intermediate Similarity	NPC135576
0.7692	Intermediate Similarity	NPC196381
0.7692	Intermediate Similarity	NPC261721
0.7692	Intermediate Similarity	NPC469483
0.7692	Intermediate Similarity	NPC66108
0.7684	Intermediate Similarity	NPC477241
0.7677	Intermediate Similarity	NPC149371
0.7667	Intermediate Similarity	NPC243618
0.7667	Intermediate Similarity	NPC70424
0.7667	Intermediate Similarity	NPC295799
0.766	Intermediate Similarity	NPC146852
0.7647	Intermediate Similarity	NPC60718
0.764	Intermediate Similarity	NPC474252
0.764	Intermediate Similarity	NPC85772
0.7629	Intermediate Similarity	NPC239895
0.7614	Intermediate Similarity	NPC47653
0.7609	Intermediate Similarity	NPC72513
0.76	Intermediate Similarity	NPC472755
0.76	Intermediate Similarity	NPC475871
0.76	Intermediate Similarity	NPC475945
0.7596	Intermediate Similarity	NPC317107
0.7582	Intermediate Similarity	NPC68303
0.7582	Intermediate Similarity	NPC307126
0.7582	Intermediate Similarity	NPC11804
0.7582	Intermediate Similarity	NPC125290
0.7582	Intermediate Similarity	NPC261380
0.7579	Intermediate Similarity	NPC61275
0.7576	Intermediate Similarity	NPC47880
0.7576	Intermediate Similarity	NPC472753
0.7573	Intermediate Similarity	NPC38154
0.7558	Intermediate Similarity	NPC474197
0.7556	Intermediate Similarity	NPC185256
0.7556	Intermediate Similarity	NPC161045
0.7553	Intermediate Similarity	NPC474232
0.7553	Intermediate Similarity	NPC316228
0.7549	Intermediate Similarity	NPC266514
0.7528	Intermediate Similarity	NPC286229
0.7527	Intermediate Similarity	NPC476803
0.7527	Intermediate Similarity	NPC473658
0.7527	Intermediate Similarity	NPC53454
0.7525	Intermediate Similarity	NPC475676
0.7525	Intermediate Similarity	NPC474741
0.7525	Intermediate Similarity	NPC472756
0.7525	Intermediate Similarity	NPC220964
0.7524	Intermediate Similarity	NPC317687
0.75	Intermediate Similarity	NPC469910
0.75	Intermediate Similarity	NPC65829
0.75	Intermediate Similarity	NPC472754
0.75	Intermediate Similarity	NPC474747
0.75	Intermediate Similarity	NPC473981
0.75	Intermediate Similarity	NPC473980
0.75	Intermediate Similarity	NPC469632
0.75	Intermediate Similarity	NPC471740
0.7474	Intermediate Similarity	NPC114345
0.7474	Intermediate Similarity	NPC327760
0.7474	Intermediate Similarity	NPC261607
0.7474	Intermediate Similarity	NPC111114
0.7474	Intermediate Similarity	NPC300312
0.7474	Intermediate Similarity	NPC475441
0.7474	Intermediate Similarity	NPC476705
0.7474	Intermediate Similarity	NPC166110
0.7474	Intermediate Similarity	NPC6099
0.7474	Intermediate Similarity	NPC32552
0.7474	Intermediate Similarity	NPC303230
0.7474	Intermediate Similarity	NPC142838
0.7473	Intermediate Similarity	NPC469809
0.7473	Intermediate Similarity	NPC31086
0.747	Intermediate Similarity	NPC94488
0.7449	Intermediate Similarity	NPC471694
0.7449	Intermediate Similarity	NPC40812
0.7449	Intermediate Similarity	NPC53844
0.7447	Intermediate Similarity	NPC280833
0.7447	Intermediate Similarity	NPC142159
0.7447	Intermediate Similarity	NPC95364
0.7447	Intermediate Similarity	NPC307092
0.7444	Intermediate Similarity	NPC474291
0.7442	Intermediate Similarity	NPC199445
0.7426	Intermediate Similarity	NPC475873
0.7426	Intermediate Similarity	NPC4620
0.7419	Intermediate Similarity	NPC471739
0.7416	Intermediate Similarity	NPC472948
0.7416	Intermediate Similarity	NPC233377
0.7416	Intermediate Similarity	NPC162741
0.7416	Intermediate Similarity	NPC91332
0.7407	Intermediate Similarity	NPC101670
0.7396	Intermediate Similarity	NPC295204
0.7396	Intermediate Similarity	NPC475912
0.7396	Intermediate Similarity	NPC475302
0.7396	Intermediate Similarity	NPC273579
0.7396	Intermediate Similarity	NPC288240
0.7396	Intermediate Similarity	NPC162205
0.7396	Intermediate Similarity	NPC248193
0.7391	Intermediate Similarity	NPC470755
0.7391	Intermediate Similarity	NPC471223
0.7391	Intermediate Similarity	NPC67081
0.7386	Intermediate Similarity	NPC475699
0.7386	Intermediate Similarity	NPC108816
0.7386	Intermediate Similarity	NPC218817
0.7386	Intermediate Similarity	NPC93763
0.7386	Intermediate Similarity	NPC11796
0.7386	Intermediate Similarity	NPC121200
0.7381	Intermediate Similarity	NPC42526
0.7381	Intermediate Similarity	NPC69462
0.7374	Intermediate Similarity	NPC83895
0.7374	Intermediate Similarity	NPC161855
0.7374	Intermediate Similarity	NPC278008
0.7374	Intermediate Similarity	NPC471144
0.7374	Intermediate Similarity	NPC187761
0.7368	Intermediate Similarity	NPC313670
0.7368	Intermediate Similarity	NPC475879
0.7368	Intermediate Similarity	NPC15059
0.7363	Intermediate Similarity	NPC475947
0.7356	Intermediate Similarity	NPC190400
0.7356	Intermediate Similarity	NPC205615
0.7356	Intermediate Similarity	NPC256640
0.7356	Intermediate Similarity	NPC49392
0.7356	Intermediate Similarity	NPC301207
0.7356	Intermediate Similarity	NPC16279
0.7353	Intermediate Similarity	NPC146731
0.7353	Intermediate Similarity	NPC100487
0.7349	Intermediate Similarity	NPC134385
0.7347	Intermediate Similarity	NPC472733
0.7347	Intermediate Similarity	NPC472734
0.7347	Intermediate Similarity	NPC473291
0.734	Intermediate Similarity	NPC476805
0.734	Intermediate Similarity	NPC150063
0.734	Intermediate Similarity	NPC26078
0.734	Intermediate Similarity	NPC475819
0.734	Intermediate Similarity	NPC119740
0.7333	Intermediate Similarity	NPC474980
0.7333	Intermediate Similarity	NPC112868
0.7327	Intermediate Similarity	NPC291500
0.7327	Intermediate Similarity	NPC140591
0.7327	Intermediate Similarity	NPC197835
0.7327	Intermediate Similarity	NPC471148
0.7327	Intermediate Similarity	NPC303653
0.7327	Intermediate Similarity	NPC189609
0.7326	Intermediate Similarity	NPC474551
0.732	Intermediate Similarity	NPC167219
0.732	Intermediate Similarity	NPC114162
0.732	Intermediate Similarity	NPC469819
0.732	Intermediate Similarity	NPC14322
0.732	Intermediate Similarity	NPC53685
0.7312	Intermediate Similarity	NPC475461
0.7312	Intermediate Similarity	NPC38576
0.7312	Intermediate Similarity	NPC305475
0.7312	Intermediate Similarity	NPC316426
0.7312	Intermediate Similarity	NPC202394
0.7312	Intermediate Similarity	NPC315395
0.7312	Intermediate Similarity	NPC279859
0.7312	Intermediate Similarity	NPC476982
0.7308	Intermediate Similarity	NPC14862
0.7308	Intermediate Similarity	NPC264819
0.7308	Intermediate Similarity	NPC233379

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472007 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	127
0.1-0.2	1361
0.2-0.3	3481
0.3-0.4	2699
0.4-0.5	985
0.5-0.6	366
0.6-0.7	125
0.7-0.8	17
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
0.7882	Intermediate Similarity	NPD4756	Discovery
0.7368	Intermediate Similarity	NPD6698	Approved
0.7368	Intermediate Similarity	NPD46	Approved
0.7363	Intermediate Similarity	NPD7154	Phase 3
0.732	Intermediate Similarity	NPD5282	Discontinued
0.7292	Intermediate Similarity	NPD7983	Approved
0.7212	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD5363	Approved
0.7174	Intermediate Similarity	NPD6110	Phase 1
0.7108	Intermediate Similarity	NPD3704	Approved
0.7065	Intermediate Similarity	NPD4270	Approved
0.7065	Intermediate Similarity	NPD4269	Approved
0.7041	Intermediate Similarity	NPD5779	Approved
0.7041	Intermediate Similarity	NPD5778	Approved
0.703	Intermediate Similarity	NPD4225	Approved
0.701	Intermediate Similarity	NPD5785	Approved
0.7009	Intermediate Similarity	NPD6371	Approved
0.6957	Remote Similarity	NPD5369	Approved
0.6951	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD5786	Approved
0.6937	Remote Similarity	NPD7115	Discovery
0.6848	Remote Similarity	NPD4252	Approved
0.6735	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD6101	Approved
0.6733	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD5695	Phase 3
0.6706	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD7331	Phase 2
0.6702	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD5696	Approved
0.6667	Remote Similarity	NPD7839	Suspended
0.6667	Remote Similarity	NPD3197	Phase 1
0.6636	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD5362	Discontinued
0.6602	Remote Similarity	NPD6084	Phase 2
0.6602	Remote Similarity	NPD6083	Phase 2
0.66	Remote Similarity	NPD6411	Approved
0.6538	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.65	Remote Similarity	NPD7838	Discovery
0.6495	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD4820	Approved
0.6489	Remote Similarity	NPD4695	Discontinued
0.6489	Remote Similarity	NPD4821	Approved
0.6489	Remote Similarity	NPD4819	Approved
0.6489	Remote Similarity	NPD4822	Approved
0.6452	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4249	Approved
0.64	Remote Similarity	NPD5370	Suspended
0.6395	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD6399	Phase 3
0.6364	Remote Similarity	NPD4250	Approved
0.6364	Remote Similarity	NPD4251	Approved
0.6354	Remote Similarity	NPD6435	Approved
0.633	Remote Similarity	NPD6402	Approved
0.633	Remote Similarity	NPD5739	Approved
0.633	Remote Similarity	NPD6675	Approved
0.633	Remote Similarity	NPD7128	Approved
0.6327	Remote Similarity	NPD1694	Approved
0.6325	Remote Similarity	NPD6319	Approved
0.6316	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD7748	Approved
0.6306	Remote Similarity	NPD6373	Approved
0.6306	Remote Similarity	NPD6372	Approved
0.6304	Remote Similarity	NPD8039	Approved
0.63	Remote Similarity	NPD5737	Approved
0.63	Remote Similarity	NPD6672	Approved
0.6286	Remote Similarity	NPD7902	Approved
0.6283	Remote Similarity	NPD6053	Discontinued
0.6283	Remote Similarity	NPD8297	Approved
0.6277	Remote Similarity	NPD4268	Approved
0.6277	Remote Similarity	NPD4271	Approved
0.6275	Remote Similarity	NPD7637	Suspended
0.6273	Remote Similarity	NPD5701	Approved
0.6273	Remote Similarity	NPD5697	Approved
0.6271	Remote Similarity	NPD8516	Approved
0.6271	Remote Similarity	NPD8515	Approved
0.6271	Remote Similarity	NPD8513	Phase 3
0.6271	Remote Similarity	NPD8517	Approved
0.6262	Remote Similarity	NPD5344	Discontinued
0.625	Remote Similarity	NPD2067	Discontinued
0.6238	Remote Similarity	NPD4753	Phase 2
0.6238	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD6881	Approved
0.6216	Remote Similarity	NPD7320	Approved
0.6216	Remote Similarity	NPD6899	Approved
0.6216	Remote Similarity	NPD6686	Approved
0.6207	Remote Similarity	NPD7341	Phase 2
0.6195	Remote Similarity	NPD6649	Approved
0.6195	Remote Similarity	NPD7601	Clinical (unspecified phase)
0.6195	Remote Similarity	NPD6650	Approved
0.6186	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD5209	Approved
0.6167	Remote Similarity	NPD8328	Phase 3
0.6162	Remote Similarity	NPD1696	Phase 3
0.6161	Remote Similarity	NPD6014	Approved
0.6161	Remote Similarity	NPD6012	Approved
0.6161	Remote Similarity	NPD6013	Approved
0.6146	Remote Similarity	NPD5368	Approved
0.6122	Remote Similarity	NPD5332	Approved
0.6122	Remote Similarity	NPD5331	Approved
0.6117	Remote Similarity	NPD7515	Phase 2
0.6117	Remote Similarity	NPD5693	Phase 1
0.6106	Remote Similarity	NPD7290	Approved
0.6106	Remote Similarity	NPD6883	Approved
0.6106	Remote Similarity	NPD7102	Approved
0.61	Remote Similarity	NPD7146	Approved
0.61	Remote Similarity	NPD6409	Approved
0.61	Remote Similarity	NPD6684	Approved
0.61	Remote Similarity	NPD7334	Approved
0.61	Remote Similarity	NPD5279	Phase 3
0.61	Remote Similarity	NPD7521	Approved
0.61	Remote Similarity	NPD5330	Approved
0.6095	Remote Similarity	NPD5210	Approved
0.6095	Remote Similarity	NPD4629	Approved
0.6087	Remote Similarity	NPD4632	Approved
0.6083	Remote Similarity	NPD8080	Discontinued
0.6082	Remote Similarity	NPD4790	Discontinued
0.6078	Remote Similarity	NPD6080	Approved
0.6078	Remote Similarity	NPD6904	Approved
0.6078	Remote Similarity	NPD6673	Approved
0.6071	Remote Similarity	NPD6011	Approved
0.6071	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD6109	Phase 1
0.6055	Remote Similarity	NPD5211	Phase 2
0.6053	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD6617	Approved
0.6053	Remote Similarity	NPD6869	Approved
0.6053	Remote Similarity	NPD6847	Approved
0.6053	Remote Similarity	NPD8130	Phase 1
0.605	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD7642	Approved
0.6019	Remote Similarity	NPD6648	Approved
0.6019	Remote Similarity	NPD5692	Phase 3
0.6018	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD8074	Phase 3
0.6	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7900	Approved
0.6	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6882	Approved
0.5984	Remote Similarity	NPD7492	Approved
0.5983	Remote Similarity	NPD690	Clinical (unspecified phase)
0.5982	Remote Similarity	NPD6412	Phase 2
0.5981	Remote Similarity	NPD4755	Approved
0.598	Remote Similarity	NPD6903	Approved
0.598	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD4634	Approved
0.5965	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5962	Remote Similarity	NPD5281	Approved
0.5962	Remote Similarity	NPD6050	Approved
0.5962	Remote Similarity	NPD5694	Approved
0.5962	Remote Similarity	NPD5284	Approved
0.5952	Remote Similarity	NPD8779	Phase 3
0.5946	Remote Similarity	NPD5141	Approved
0.5941	Remote Similarity	NPD3618	Phase 1
0.5941	Remote Similarity	NPD4623	Approved
0.5941	Remote Similarity	NPD4519	Discontinued
0.5941	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD6422	Discontinued
0.5938	Remote Similarity	NPD3732	Approved
0.5935	Remote Similarity	NPD6616	Approved
0.5932	Remote Similarity	NPD7500	Approved
0.593	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD1695	Approved
0.5917	Remote Similarity	NPD6059	Approved
0.5917	Remote Similarity	NPD6054	Approved
0.5913	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.59	Remote Similarity	NPD3133	Approved
0.59	Remote Similarity	NPD3666	Approved
0.59	Remote Similarity	NPD4197	Approved
0.59	Remote Similarity	NPD3665	Phase 1
0.5895	Remote Similarity	NPD819	Approved
0.5895	Remote Similarity	NPD818	Approved
0.5889	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD4697	Phase 3
0.5888	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.5887	Remote Similarity	NPD7078	Approved
0.5887	Remote Similarity	NPD8293	Discontinued
0.5882	Remote Similarity	NPD7641	Discontinued
0.5872	Remote Similarity	NPD4700	Approved
0.5872	Remote Similarity	NPD7639	Approved
0.5872	Remote Similarity	NPD5286	Approved
0.5872	Remote Similarity	NPD7640	Approved
0.5872	Remote Similarity	NPD5285	Approved
0.5872	Remote Similarity	NPD4696	Approved
0.5868	Remote Similarity	NPD6015	Approved
0.5868	Remote Similarity	NPD6016	Approved
0.5868	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD3667	Approved
0.5854	Remote Similarity	NPD8341	Approved
0.5854	Remote Similarity	NPD3172	Approved
0.5854	Remote Similarity	NPD8299	Approved
0.5854	Remote Similarity	NPD8340	Approved
0.5854	Remote Similarity	NPD8342	Approved
0.5847	Remote Similarity	NPD6274	Approved
0.5847	Remote Similarity	NPD2629	Approved
0.5842	Remote Similarity	NPD5329	Approved
0.584	Remote Similarity	NPD7736	Approved

Structure

NPC472007 OpenBabel07101719512D 23 24 0 0 1 0 0 0 0 0999 V2000 -1.2588 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.7321 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 0.8660 -3.2321 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 -1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 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 3.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 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 1.3660 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3320 -2.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.8660 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 0.6589 -2.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 1 1 1 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3319023
ZINC

Physicochemical Properties

Molecular Weight:	322.14
ALogP:	-2.067
MLogP:	2.67
XLogP:	0.789
# Rotatable Bonds:	4
Polar Surface Area:	89.9
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	23

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