NPASS Natural Product

Natural Product: NPC470240

Natural Product ID:	NPC470240
Common Name:	4-Acetoxy-4H-Tomentosin
IUPAC Name:	4-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]butan-2-yl acetate
Synonyms:
Molecular Formula:	C17H24O4
Standard InCHIKey:	XCWROVLICJVSTN-CUZWASQOSA-N
Standard InCHI:	InChI=1S/C17H24O4/c1-10-9-16-15(12(3)17(19)21-16)8-7-14(10)6-5-11(2)20-13(4)18/h7,10-11,15-16H,3,5-6,8-9H2,1-2,4H3/t10-,11?,15+,16+/m0/s1
Canonical SMILES:	CC(OC(=O)C)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=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
NPO22238	Inula falconeri	Species	Asteraceae	Eukaryota	Aerial parts	Tibet, China		PMID[21924800]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	810	nM	19307359

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 NPC470240 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	104
0.1-0.2	679
0.2-0.3	3357
0.3-0.4	9591
0.4-0.5	8193
0.5-0.6	5307
0.6-0.7	2768
0.7-0.8	725
0.8-0.85	111
0.85-0.9	37
0.9-0.95	16
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC476794
0.9467	High Similarity	NPC25684
0.9467	High Similarity	NPC281949
0.9467	High Similarity	NPC301477
0.9452	High Similarity	NPC65603
0.9444	High Similarity	NPC138408
0.9444	High Similarity	NPC193351
0.9444	High Similarity	NPC226669
0.92	High Similarity	NPC470244
0.92	High Similarity	NPC182550
0.92	High Similarity	NPC470239
0.9103	High Similarity	NPC115786
0.9079	High Similarity	NPC302426
0.9054	High Similarity	NPC235906
0.9041	High Similarity	NPC476355
0.9041	High Similarity	NPC140287
0.9028	High Similarity	NPC163003
0.8974	High Similarity	NPC318468
0.8961	High Similarity	NPC141810
0.8947	High Similarity	NPC63649
0.8947	High Similarity	NPC264227
0.8947	High Similarity	NPC617
0.8947	High Similarity	NPC472965
0.8919	High Similarity	NPC155587
0.8889	High Similarity	NPC472955
0.8875	High Similarity	NPC107787
0.8831	High Similarity	NPC276356
0.8816	High Similarity	NPC472960
0.88	High Similarity	NPC123360
0.875	High Similarity	NPC165162
0.875	High Similarity	NPC235792
0.875	High Similarity	NPC78089
0.8718	High Similarity	NPC10276
0.8718	High Similarity	NPC35089
0.8684	High Similarity	NPC41780
0.8684	High Similarity	NPC97516
0.8684	High Similarity	NPC141789
0.8684	High Similarity	NPC476028
0.8684	High Similarity	NPC187568
0.8684	High Similarity	NPC171204
0.8649	High Similarity	NPC269206
0.8649	High Similarity	NPC295633
0.8649	High Similarity	NPC58956
0.8608	High Similarity	NPC173609
0.8608	High Similarity	NPC89555
0.859	High Similarity	NPC74673
0.859	High Similarity	NPC69271
0.8571	High Similarity	NPC108816
0.8571	High Similarity	NPC128276
0.8571	High Similarity	NPC93763
0.8519	High Similarity	NPC255307
0.85	High Similarity	NPC272814
0.85	High Similarity	NPC215294
0.85	High Similarity	NPC39588
0.8493	Intermediate Similarity	NPC144511
0.8493	Intermediate Similarity	NPC296522
0.8481	Intermediate Similarity	NPC471325
0.8481	Intermediate Similarity	NPC255580
0.8481	Intermediate Similarity	NPC39411
0.8472	Intermediate Similarity	NPC194871
0.8462	Intermediate Similarity	NPC270126
0.8462	Intermediate Similarity	NPC178277
0.8442	Intermediate Similarity	NPC57744
0.8442	Intermediate Similarity	NPC7563
0.8442	Intermediate Similarity	NPC320630
0.8442	Intermediate Similarity	NPC15975
0.8442	Intermediate Similarity	NPC116177
0.8442	Intermediate Similarity	NPC195785
0.8415	Intermediate Similarity	NPC150755
0.8415	Intermediate Similarity	NPC284902
0.8415	Intermediate Similarity	NPC475461
0.8415	Intermediate Similarity	NPC50637
0.8415	Intermediate Similarity	NPC305475
0.84	Intermediate Similarity	NPC472956
0.8395	Intermediate Similarity	NPC114979
0.8395	Intermediate Similarity	NPC156485
0.8395	Intermediate Similarity	NPC159635
0.8395	Intermediate Similarity	NPC191476
0.8375	Intermediate Similarity	NPC178676
0.8354	Intermediate Similarity	NPC281132
0.8354	Intermediate Similarity	NPC223904
0.8333	Intermediate Similarity	NPC267231
0.8333	Intermediate Similarity	NPC299235
0.8333	Intermediate Similarity	NPC268298
0.8313	Intermediate Similarity	NPC231889
0.8313	Intermediate Similarity	NPC475703
0.8312	Intermediate Similarity	NPC472959
0.8312	Intermediate Similarity	NPC472967
0.8312	Intermediate Similarity	NPC266159
0.8293	Intermediate Similarity	NPC215364
0.8293	Intermediate Similarity	NPC161957
0.8293	Intermediate Similarity	NPC21471
0.8293	Intermediate Similarity	NPC33570
0.8289	Intermediate Similarity	NPC472966
0.8289	Intermediate Similarity	NPC143979
0.8289	Intermediate Similarity	NPC320537
0.8272	Intermediate Similarity	NPC131669
0.8272	Intermediate Similarity	NPC473390
0.8272	Intermediate Similarity	NPC474703
0.8272	Intermediate Similarity	NPC250315
0.8272	Intermediate Similarity	NPC475947
0.8267	Intermediate Similarity	NPC129665
0.825	Intermediate Similarity	NPC42470
0.8235	Intermediate Similarity	NPC129419
0.8214	Intermediate Similarity	NPC202672
0.8193	Intermediate Similarity	NPC38576
0.8193	Intermediate Similarity	NPC64153
0.8193	Intermediate Similarity	NPC67493
0.8193	Intermediate Similarity	NPC279859
0.8182	Intermediate Similarity	NPC244166
0.8182	Intermediate Similarity	NPC324762
0.8171	Intermediate Similarity	NPC141193
0.8171	Intermediate Similarity	NPC476804
0.8171	Intermediate Similarity	NPC96259
0.8148	Intermediate Similarity	NPC229825
0.8148	Intermediate Similarity	NPC246076
0.8148	Intermediate Similarity	NPC35556
0.814	Intermediate Similarity	NPC74103
0.814	Intermediate Similarity	NPC133698
0.814	Intermediate Similarity	NPC70595
0.814	Intermediate Similarity	NPC150978
0.814	Intermediate Similarity	NPC123177
0.8118	Intermediate Similarity	NPC307411
0.8118	Intermediate Similarity	NPC166919
0.8118	Intermediate Similarity	NPC295312
0.8118	Intermediate Similarity	NPC151770
0.8108	Intermediate Similarity	NPC470256
0.8101	Intermediate Similarity	NPC196653
0.8101	Intermediate Similarity	NPC471465
0.8095	Intermediate Similarity	NPC160138
0.8072	Intermediate Similarity	NPC110405
0.8068	Intermediate Similarity	NPC67584
0.8052	Intermediate Similarity	NPC469641
0.8052	Intermediate Similarity	NPC117746
0.8052	Intermediate Similarity	NPC469643
0.8052	Intermediate Similarity	NPC294434
0.8052	Intermediate Similarity	NPC15499
0.8052	Intermediate Similarity	NPC259599
0.8049	Intermediate Similarity	NPC54468
0.8049	Intermediate Similarity	NPC40746
0.8049	Intermediate Similarity	NPC170286
0.8049	Intermediate Similarity	NPC53867
0.8049	Intermediate Similarity	NPC169575
0.8025	Intermediate Similarity	NPC47635
0.8025	Intermediate Similarity	NPC470241
0.8025	Intermediate Similarity	NPC325031
0.8025	Intermediate Similarity	NPC24417
0.8023	Intermediate Similarity	NPC37607
0.8023	Intermediate Similarity	NPC469368
0.8023	Intermediate Similarity	NPC475748
0.8023	Intermediate Similarity	NPC253144
0.8023	Intermediate Similarity	NPC62815
0.8023	Intermediate Similarity	NPC301969
0.8023	Intermediate Similarity	NPC469718
0.8023	Intermediate Similarity	NPC51004
0.8023	Intermediate Similarity	NPC329857
0.8	Intermediate Similarity	NPC89128
0.8	Intermediate Similarity	NPC167881
0.8	Intermediate Similarity	NPC199557
0.8	Intermediate Similarity	NPC226863
0.8	Intermediate Similarity	NPC477302
0.8	Intermediate Similarity	NPC98557
0.8	Intermediate Similarity	NPC224652
0.8	Intermediate Similarity	NPC91248
0.8	Intermediate Similarity	NPC19841
0.7978	Intermediate Similarity	NPC213078
0.7976	Intermediate Similarity	NPC261721
0.7975	Intermediate Similarity	NPC208223
0.7975	Intermediate Similarity	NPC474760
0.7955	Intermediate Similarity	NPC477131
0.7955	Intermediate Similarity	NPC198853
0.7955	Intermediate Similarity	NPC127019
0.7952	Intermediate Similarity	NPC472958
0.7952	Intermediate Similarity	NPC472957
0.7952	Intermediate Similarity	NPC158756
0.7952	Intermediate Similarity	NPC165287
0.7931	Intermediate Similarity	NPC12172
0.7931	Intermediate Similarity	NPC20713
0.7931	Intermediate Similarity	NPC184463
0.7931	Intermediate Similarity	NPC30515
0.7931	Intermediate Similarity	NPC208886
0.7931	Intermediate Similarity	NPC131209
0.7931	Intermediate Similarity	NPC284185
0.7927	Intermediate Similarity	NPC474291
0.7907	Intermediate Similarity	NPC218927
0.7907	Intermediate Similarity	NPC206001
0.7907	Intermediate Similarity	NPC4986
0.7907	Intermediate Similarity	NPC474032
0.7901	Intermediate Similarity	NPC6823
0.7901	Intermediate Similarity	NPC290508
0.7901	Intermediate Similarity	NPC293418
0.7901	Intermediate Similarity	NPC474981
0.7901	Intermediate Similarity	NPC73052
0.7895	Intermediate Similarity	NPC469660
0.7889	Intermediate Similarity	NPC161493
0.7882	Intermediate Similarity	NPC237540
0.7882	Intermediate Similarity	NPC478144
0.7867	Intermediate Similarity	NPC218477
0.7865	Intermediate Similarity	NPC52044
0.7865	Intermediate Similarity	NPC304886

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470240 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	123
0.1-0.2	1249
0.2-0.3	3798
0.3-0.4	2701
0.4-0.5	824
0.5-0.6	351
0.6-0.7	100
0.7-0.8	15
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
0.7907	Intermediate Similarity	NPD1695	Approved
0.7857	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1694	Approved
0.7237	Intermediate Similarity	NPD2685	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5785	Approved
0.7209	Intermediate Similarity	NPD7154	Phase 3
0.7093	Intermediate Similarity	NPD5209	Approved
0.7073	Intermediate Similarity	NPD8039	Approved
0.7071	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD5363	Approved
0.7033	Intermediate Similarity	NPD6698	Approved
0.7033	Intermediate Similarity	NPD46	Approved
0.7011	Intermediate Similarity	NPD5362	Discontinued
0.6977	Remote Similarity	NPD5369	Approved
0.6897	Remote Similarity	NPD4269	Approved
0.6897	Remote Similarity	NPD4270	Approved
0.6875	Remote Similarity	NPD4225	Approved
0.6863	Remote Similarity	NPD6371	Approved
0.6854	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD7146	Approved
0.6778	Remote Similarity	NPD5786	Approved
0.6778	Remote Similarity	NPD6684	Approved
0.6778	Remote Similarity	NPD5330	Approved
0.6778	Remote Similarity	NPD7521	Approved
0.6778	Remote Similarity	NPD7334	Approved
0.6778	Remote Similarity	NPD6409	Approved
0.6705	Remote Similarity	NPD6435	Approved
0.6702	Remote Similarity	NPD6399	Phase 3
0.6667	Remote Similarity	NPD4252	Approved
0.6667	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7838	Discovery
0.663	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.663	Remote Similarity	NPD6903	Approved
0.663	Remote Similarity	NPD6672	Approved
0.663	Remote Similarity	NPD5737	Approved
0.6628	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD5693	Phase 1
0.6559	Remote Similarity	NPD6101	Approved
0.6559	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD5778	Approved
0.6526	Remote Similarity	NPD5779	Approved
0.6477	Remote Similarity	NPD4821	Approved
0.6477	Remote Similarity	NPD4819	Approved
0.6477	Remote Similarity	NPD5368	Approved
0.6477	Remote Similarity	NPD4820	Approved
0.6477	Remote Similarity	NPD4822	Approved
0.6458	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD5282	Discontinued
0.6458	Remote Similarity	NPD7900	Approved
0.6444	Remote Similarity	NPD5331	Approved
0.6444	Remote Similarity	NPD5332	Approved
0.6437	Remote Similarity	NPD4271	Approved
0.6437	Remote Similarity	NPD4268	Approved
0.6421	Remote Similarity	NPD7983	Approved
0.6421	Remote Similarity	NPD6411	Approved
0.6413	Remote Similarity	NPD6422	Discontinued
0.6413	Remote Similarity	NPD4249	Approved
0.6404	Remote Similarity	NPD4790	Discontinued
0.6392	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7638	Approved
0.6346	Remote Similarity	NPD6686	Approved
0.6344	Remote Similarity	NPD4251	Approved
0.6344	Remote Similarity	NPD4250	Approved
0.6322	Remote Similarity	NPD4756	Discovery
0.6321	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5207	Approved
0.6311	Remote Similarity	NPD6008	Approved
0.63	Remote Similarity	NPD7639	Approved
0.63	Remote Similarity	NPD7640	Approved
0.6289	Remote Similarity	NPD7748	Approved
0.6263	Remote Similarity	NPD7902	Approved
0.6262	Remote Similarity	NPD6053	Discontinued
0.6224	Remote Similarity	NPD5695	Phase 3
0.6211	Remote Similarity	NPD5370	Suspended
0.6211	Remote Similarity	NPD6080	Approved
0.6211	Remote Similarity	NPD6673	Approved
0.6211	Remote Similarity	NPD6051	Approved
0.6211	Remote Similarity	NPD6904	Approved
0.62	Remote Similarity	NPD5696	Approved
0.6196	Remote Similarity	NPD3668	Phase 3
0.6196	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD7115	Discovery
0.617	Remote Similarity	NPD3573	Approved
0.6168	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD6927	Phase 3
0.6164	Remote Similarity	NPD29	Approved
0.6164	Remote Similarity	NPD28	Approved
0.6162	Remote Similarity	NPD7839	Suspended
0.6162	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3667	Approved
0.6146	Remote Similarity	NPD5692	Phase 3
0.6122	Remote Similarity	NPD6001	Approved
0.6111	Remote Similarity	NPD4695	Discontinued
0.6105	Remote Similarity	NPD5208	Approved
0.61	Remote Similarity	NPD6083	Phase 2
0.61	Remote Similarity	NPD6084	Phase 2
0.6098	Remote Similarity	NPD7331	Phase 2
0.6098	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD7515	Phase 2
0.6082	Remote Similarity	NPD5694	Approved
0.6082	Remote Similarity	NPD6050	Approved
0.6075	Remote Similarity	NPD2067	Discontinued
0.6064	Remote Similarity	NPD6098	Approved
0.6064	Remote Similarity	NPD3618	Phase 1
0.6049	Remote Similarity	NPD3197	Phase 1
0.6049	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.6022	Remote Similarity	NPD3666	Approved
0.6022	Remote Similarity	NPD4786	Approved
0.6022	Remote Similarity	NPD3665	Phase 1
0.6022	Remote Similarity	NPD3133	Approved
0.6	Remote Similarity	NPD3172	Approved
0.598	Remote Similarity	NPD6648	Approved
0.5976	Remote Similarity	NPD7341	Phase 2
0.5943	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD5697	Approved
0.5926	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD5344	Discontinued
0.5921	Remote Similarity	NPD3196	Approved
0.5921	Remote Similarity	NPD4266	Approved
0.5921	Remote Similarity	NPD3194	Approved
0.5921	Remote Similarity	NPD3195	Phase 2
0.5918	Remote Similarity	NPD5284	Approved
0.5918	Remote Similarity	NPD7637	Suspended
0.5918	Remote Similarity	NPD5281	Approved
0.5918	Remote Similarity	NPD8035	Phase 2
0.5918	Remote Similarity	NPD8034	Phase 2
0.5895	Remote Similarity	NPD5279	Phase 3
0.5888	Remote Similarity	NPD6881	Approved
0.5888	Remote Similarity	NPD6011	Approved
0.5888	Remote Similarity	NPD6899	Approved
0.5872	Remote Similarity	NPD6649	Approved
0.5872	Remote Similarity	NPD6650	Approved
0.5859	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD6402	Approved
0.5849	Remote Similarity	NPD5739	Approved
0.5849	Remote Similarity	NPD7128	Approved
0.5849	Remote Similarity	NPD6675	Approved
0.5833	Remote Similarity	NPD6372	Approved
0.5833	Remote Similarity	NPD6013	Approved
0.5833	Remote Similarity	NPD6012	Approved
0.5833	Remote Similarity	NPD6373	Approved
0.5833	Remote Similarity	NPD6014	Approved
0.581	Remote Similarity	NPD6052	Approved
0.5794	Remote Similarity	NPD5701	Approved
0.578	Remote Similarity	NPD6883	Approved
0.578	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.578	Remote Similarity	NPD7290	Approved
0.578	Remote Similarity	NPD7102	Approved
0.5758	Remote Similarity	NPD6079	Approved
0.5753	Remote Similarity	NPD5343	Approved
0.5743	Remote Similarity	NPD5210	Approved
0.5743	Remote Similarity	NPD4629	Approved
0.5743	Remote Similarity	NPD5654	Approved
0.5741	Remote Similarity	NPD7320	Approved
0.5729	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.5727	Remote Similarity	NPD6617	Approved
0.5727	Remote Similarity	NPD8130	Phase 1
0.5727	Remote Similarity	NPD6869	Approved
0.5727	Remote Similarity	NPD6847	Approved
0.5714	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD3704	Approved
0.5714	Remote Similarity	NPD7632	Discontinued
0.5714	Remote Similarity	NPD4753	Phase 2
0.5714	Remote Similarity	NPD9298	Approved
0.5714	Remote Similarity	NPD5328	Approved
0.5699	Remote Similarity	NPD857	Phase 3
0.5694	Remote Similarity	NPD3174	Discontinued
0.569	Remote Similarity	NPD8516	Approved
0.569	Remote Similarity	NPD8517	Approved
0.569	Remote Similarity	NPD8515	Approved
0.569	Remote Similarity	NPD8513	Phase 3
0.5688	Remote Similarity	NPD2182	Approved
0.5688	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD4697	Phase 3
0.5686	Remote Similarity	NPD5221	Approved
0.5686	Remote Similarity	NPD5222	Approved
0.5686	Remote Similarity	NPD7732	Phase 3
0.5686	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5679	Remote Similarity	NPD1145	Discontinued
0.5679	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD8297	Approved
0.5676	Remote Similarity	NPD6882	Approved
0.566	Remote Similarity	NPD6647	Phase 2
0.5657	Remote Similarity	NPD3673	Approved
0.5657	Remote Similarity	NPD3672	Approved
0.5648	Remote Similarity	NPD6614	Approved
0.5647	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5638	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.5638	Remote Similarity	NPD4221	Approved
0.5638	Remote Similarity	NPD4223	Phase 3
0.5632	Remote Similarity	NPD4691	Approved
0.5631	Remote Similarity	NPD5173	Approved
0.5631	Remote Similarity	NPD5959	Approved
0.5625	Remote Similarity	NPD7520	Clinical (unspecified phase)

Structure

NPC470240 OpenBabel07101718232D 21 22 0 0 1 0 0 0 0 0999 V2000 3.4243 -0.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 0.3127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5872 0.7845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2412 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 1.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8944 0.4473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7018 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3067 2.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 1.7154 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 11 1 0 0 0 0 3 12 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 9 10 1 0 0 0 0 10 1 1 1 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 15 8 1 1 0 0 0 15 16 1 0 0 0 0 16 9 1 1 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56931702
ChEMBL	CHEMBL1912042
ZINC

Physicochemical Properties

Molecular Weight:	292.17
ALogP:	0.482
MLogP:	2.89
XLogP:	2.761
# Rotatable Bonds:	8
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	21

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