NPASS Natural Product

Natural Product: NPC104236

Natural Product ID:	NPC104236
Common Name:	3-(5-Hydroxy-2,3,8,8-Tetramethyl-4-Oxo-3,4-Dihydro-2H,8H-Pyrano[2,3-F]Chromen-6-Yl)-3-Phenyl-Acrylic Acid
IUPAC Name:	(Z)-3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid
Synonyms:
Molecular Formula:	C25H24O6
Standard InCHIKey:	SSJOJPHKKKSPGS-BZDXGLJRSA-N
Standard InCHI:	InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14-/m1/s1
Canonical SMILES:	OC(=O)/C=C(c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@@H]([C@H](O2)C)C)/c1ccccc1
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
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota		Malaysia		PMID[7506311]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	>	100000	nM	20719504

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 NPC104236 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	241
0.1-0.2	1083
0.2-0.3	2021
0.3-0.4	4740
0.4-0.5	8119
0.5-0.6	3368
0.6-0.7	4161
0.7-0.8	3815
0.8-0.85	1900
0.85-0.9	982
0.9-0.95	397
0.95-1	62

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC164205
0.986	High Similarity	NPC19238
0.965	High Similarity	NPC111786
0.965	High Similarity	NPC142405
0.965	High Similarity	NPC83357
0.965	High Similarity	NPC67805
0.965	High Similarity	NPC54577
0.965	High Similarity	NPC301276
0.965	High Similarity	NPC195621
0.965	High Similarity	NPC470647
0.965	High Similarity	NPC20488
0.965	High Similarity	NPC214774
0.965	High Similarity	NPC267375
0.965	High Similarity	NPC88964
0.965	High Similarity	NPC246948
0.965	High Similarity	NPC312973
0.965	High Similarity	NPC475052
0.965	High Similarity	NPC176229
0.9589	High Similarity	NPC209142
0.9589	High Similarity	NPC312549
0.9583	High Similarity	NPC283234
0.9583	High Similarity	NPC296998
0.9583	High Similarity	NPC23728
0.9583	High Similarity	NPC110303
0.9583	High Similarity	NPC473077
0.9583	High Similarity	NPC249942
0.9583	High Similarity	NPC297886
0.9583	High Similarity	NPC140120
0.958	High Similarity	NPC469953
0.958	High Similarity	NPC131579
0.958	High Similarity	NPC131568
0.9521	High Similarity	NPC474735
0.9517	High Similarity	NPC161864
0.9517	High Similarity	NPC469933
0.9517	High Similarity	NPC208303
0.9517	High Similarity	NPC132592
0.9517	High Similarity	NPC160821
0.9517	High Similarity	NPC161191
0.9514	High Similarity	NPC476088
0.9514	High Similarity	NPC127059
0.9514	High Similarity	NPC285630
0.9514	High Similarity	NPC57470
0.9514	High Similarity	NPC474161
0.9514	High Similarity	NPC470322
0.951	High Similarity	NPC125894
0.951	High Similarity	NPC278249
0.951	High Similarity	NPC87609
0.951	High Similarity	NPC214166
0.951	High Similarity	NPC81697
0.951	High Similarity	NPC77794
0.951	High Similarity	NPC478086
0.951	High Similarity	NPC196459
0.951	High Similarity	NPC85162
0.951	High Similarity	NPC470296
0.951	High Similarity	NPC112791
0.951	High Similarity	NPC94794
0.951	High Similarity	NPC188632
0.951	High Similarity	NPC316816
0.951	High Similarity	NPC223812
0.951	High Similarity	NPC107177
0.9507	High Similarity	NPC110038
0.9507	High Similarity	NPC248372
0.9456	High Similarity	NPC148945
0.9456	High Similarity	NPC204561
0.9456	High Similarity	NPC78835
0.9456	High Similarity	NPC309512
0.9456	High Similarity	NPC317715
0.9456	High Similarity	NPC290671
0.9456	High Similarity	NPC316960
0.9452	High Similarity	NPC469932
0.9452	High Similarity	NPC473016
0.9448	High Similarity	NPC218300
0.9448	High Similarity	NPC282335
0.9448	High Similarity	NPC180477
0.9444	High Similarity	NPC1886
0.9444	High Similarity	NPC178627
0.9444	High Similarity	NPC473014
0.9444	High Similarity	NPC319752
0.9444	High Similarity	NPC235217
0.9444	High Similarity	NPC469935
0.9444	High Similarity	NPC473013
0.9444	High Similarity	NPC209040
0.9444	High Similarity	NPC196137
0.9444	High Similarity	NPC473015
0.9441	High Similarity	NPC66515
0.9441	High Similarity	NPC296917
0.9441	High Similarity	NPC306829
0.9441	High Similarity	NPC32739
0.9441	High Similarity	NPC76372
0.9441	High Similarity	NPC107572
0.9441	High Similarity	NPC324134
0.9441	High Similarity	NPC36181
0.9441	High Similarity	NPC166934
0.9441	High Similarity	NPC324436
0.9441	High Similarity	NPC194432
0.9441	High Similarity	NPC161506
0.9441	High Similarity	NPC37496
0.9441	High Similarity	NPC228504
0.9441	High Similarity	NPC167624
0.9441	High Similarity	NPC227579
0.9441	High Similarity	NPC220998
0.9441	High Similarity	NPC76338
0.9441	High Similarity	NPC78
0.9441	High Similarity	NPC166482
0.9441	High Similarity	NPC223500
0.9441	High Similarity	NPC10937
0.9441	High Similarity	NPC265040
0.9441	High Similarity	NPC177354
0.9441	High Similarity	NPC40833
0.9441	High Similarity	NPC64915
0.9441	High Similarity	NPC182852
0.9441	High Similarity	NPC328164
0.9441	High Similarity	NPC1089
0.9441	High Similarity	NPC125855
0.9441	High Similarity	NPC148757
0.9388	High Similarity	NPC472633
0.9388	High Similarity	NPC471115
0.9388	High Similarity	NPC29777
0.9384	High Similarity	NPC321623
0.9384	High Similarity	NPC189087
0.9379	High Similarity	NPC470131
0.9379	High Similarity	NPC470134
0.9379	High Similarity	NPC473078
0.9379	High Similarity	NPC109183
0.9379	High Similarity	NPC470133
0.9379	High Similarity	NPC181388
0.9379	High Similarity	NPC228779
0.9379	High Similarity	NPC154217
0.9379	High Similarity	NPC470132
0.9375	High Similarity	NPC149026
0.9375	High Similarity	NPC257097
0.9375	High Similarity	NPC150408
0.9375	High Similarity	NPC68104
0.9375	High Similarity	NPC185276
0.9375	High Similarity	NPC310130
0.9375	High Similarity	NPC219915
0.9375	High Similarity	NPC75049
0.9375	High Similarity	NPC38219
0.9375	High Similarity	NPC143896
0.9375	High Similarity	NPC91560
0.9375	High Similarity	NPC164980
0.9375	High Similarity	NPC169591
0.9375	High Similarity	NPC175504
0.9375	High Similarity	NPC221432
0.9375	High Similarity	NPC39329
0.9371	High Similarity	NPC96408
0.9371	High Similarity	NPC4743
0.9371	High Similarity	NPC213322
0.9371	High Similarity	NPC258630
0.9371	High Similarity	NPC17170
0.9371	High Similarity	NPC156190
0.9371	High Similarity	NPC279650
0.9371	High Similarity	NPC312391
0.9371	High Similarity	NPC166689
0.9371	High Similarity	NPC282300
0.9371	High Similarity	NPC324386
0.9366	High Similarity	NPC217186
0.9366	High Similarity	NPC53181
0.9333	High Similarity	NPC321372
0.9333	High Similarity	NPC78554
0.9333	High Similarity	NPC474609
0.9333	High Similarity	NPC109967
0.9333	High Similarity	NPC129053
0.9333	High Similarity	NPC474738
0.9333	High Similarity	NPC469936
0.9333	High Similarity	NPC475797
0.932	High Similarity	NPC5173
0.9315	High Similarity	NPC104406
0.9315	High Similarity	NPC474108
0.9315	High Similarity	NPC201731
0.9315	High Similarity	NPC79469
0.9315	High Similarity	NPC24673
0.9315	High Similarity	NPC97716
0.9315	High Similarity	NPC472627
0.9315	High Similarity	NPC237635
0.9315	High Similarity	NPC177995
0.931	High Similarity	NPC39045
0.931	High Similarity	NPC271288
0.931	High Similarity	NPC236766
0.931	High Similarity	NPC470136
0.931	High Similarity	NPC470135
0.931	High Similarity	NPC197252
0.9306	High Similarity	NPC78803
0.9306	High Similarity	NPC147145
0.9306	High Similarity	NPC62840
0.9306	High Similarity	NPC293852
0.9306	High Similarity	NPC226636
0.9306	High Similarity	NPC217083
0.9306	High Similarity	NPC214236
0.9306	High Similarity	NPC299080
0.9306	High Similarity	NPC11561
0.9306	High Similarity	NPC266725
0.9306	High Similarity	NPC59739
0.9301	High Similarity	NPC159275
0.9301	High Similarity	NPC110228
0.9301	High Similarity	NPC76445
0.9301	High Similarity	NPC241100
0.9301	High Similarity	NPC284550
0.9301	High Similarity	NPC6407
0.9301	High Similarity	NPC129853

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC104236 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	848
0.2-0.3	1396
0.3-0.4	2330
0.4-0.5	2277
0.5-0.6	1320
0.6-0.7	487
0.7-0.8	170
0.8-0.85	51
0.85-0.9	16
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9195	High Similarity	NPD7411	Suspended
0.9178	High Similarity	NPD7410	Clinical (unspecified phase)
0.9091	High Similarity	NPD1552	Clinical (unspecified phase)
0.9091	High Similarity	NPD1550	Clinical (unspecified phase)
0.9048	High Similarity	NPD4378	Clinical (unspecified phase)
0.9028	High Similarity	NPD1549	Phase 2
0.902	High Similarity	NPD7075	Discontinued
0.9013	High Similarity	NPD8443	Clinical (unspecified phase)
0.8947	High Similarity	NPD7096	Clinical (unspecified phase)
0.8882	High Similarity	NPD6801	Discontinued
0.8874	High Similarity	NPD4380	Phase 2
0.8824	High Similarity	NPD7819	Suspended
0.8824	High Similarity	NPD2393	Clinical (unspecified phase)
0.8759	High Similarity	NPD2796	Approved
0.869	High Similarity	NPD1510	Phase 2
0.8679	High Similarity	NPD7852	Clinical (unspecified phase)
0.8654	High Similarity	NPD4381	Clinical (unspecified phase)
0.86	High Similarity	NPD6799	Approved
0.859	High Similarity	NPD7768	Phase 2
0.8581	High Similarity	NPD7421	Clinical (unspecified phase)
0.8542	High Similarity	NPD1240	Approved
0.8523	High Similarity	NPD3750	Approved
0.8519	High Similarity	NPD7804	Clinical (unspecified phase)
0.8516	High Similarity	NPD1934	Approved
0.8483	Intermediate Similarity	NPD5124	Phase 1
0.8483	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8431	Intermediate Similarity	NPD5403	Approved
0.8425	Intermediate Similarity	NPD1607	Approved
0.8418	Intermediate Similarity	NPD3749	Approved
0.8403	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8387	Intermediate Similarity	NPD6599	Discontinued
0.8375	Intermediate Similarity	NPD6959	Discontinued
0.8301	Intermediate Similarity	NPD5401	Approved
0.8291	Intermediate Similarity	NPD3817	Phase 2
0.8255	Intermediate Similarity	NPD1551	Phase 2
0.8239	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD1511	Approved
0.8228	Intermediate Similarity	NPD2801	Approved
0.8221	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8221	Intermediate Similarity	NPD6166	Phase 2
0.8221	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD1243	Approved
0.8199	Intermediate Similarity	NPD5494	Approved
0.8194	Intermediate Similarity	NPD920	Approved
0.8188	Intermediate Similarity	NPD3748	Approved
0.8188	Intermediate Similarity	NPD7033	Discontinued
0.8188	Intermediate Similarity	NPD2799	Discontinued
0.8182	Intermediate Similarity	NPD2532	Approved
0.8182	Intermediate Similarity	NPD2534	Approved
0.8182	Intermediate Similarity	NPD7054	Approved
0.8182	Intermediate Similarity	NPD2533	Approved
0.8176	Intermediate Similarity	NPD6651	Approved
0.817	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8151	Intermediate Similarity	NPD2313	Discontinued
0.8133	Intermediate Similarity	NPD2935	Discontinued
0.8133	Intermediate Similarity	NPD7074	Phase 3
0.8133	Intermediate Similarity	NPD7472	Approved
0.8129	Intermediate Similarity	NPD1512	Approved
0.8095	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD2800	Approved
0.8084	Intermediate Similarity	NPD6797	Phase 2
0.8084	Intermediate Similarity	NPD5953	Discontinued
0.8072	Intermediate Similarity	NPD7286	Phase 2
0.8072	Intermediate Similarity	NPD5844	Phase 1
0.8065	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD5402	Approved
0.8061	Intermediate Similarity	NPD7473	Discontinued
0.8039	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD7251	Discontinued
0.8036	Intermediate Similarity	NPD6559	Discontinued
0.8027	Intermediate Similarity	NPD3268	Approved
0.8027	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD3818	Discontinued
0.8012	Intermediate Similarity	NPD3882	Suspended
0.7988	Intermediate Similarity	NPD7808	Phase 3
0.7988	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD6232	Discontinued
0.7987	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD1203	Approved
0.7931	Intermediate Similarity	NPD2797	Approved
0.7922	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD4628	Phase 3
0.7891	Intermediate Similarity	NPD6832	Phase 2
0.7891	Intermediate Similarity	NPD4908	Phase 1
0.7853	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD2346	Discontinued
0.7841	Intermediate Similarity	NPD4360	Phase 2
0.7841	Intermediate Similarity	NPD4363	Phase 3
0.7834	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD919	Approved
0.7778	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD422	Phase 1
0.7778	Intermediate Similarity	NPD6099	Approved
0.7778	Intermediate Similarity	NPD6100	Approved
0.7765	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD5889	Approved
0.7764	Intermediate Similarity	NPD5890	Approved
0.775	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD3226	Approved
0.774	Intermediate Similarity	NPD3225	Approved
0.7724	Intermediate Similarity	NPD9717	Approved
0.7712	Intermediate Similarity	NPD4308	Phase 3
0.7702	Intermediate Similarity	NPD6585	Discontinued
0.7687	Intermediate Similarity	NPD3266	Approved
0.7687	Intermediate Similarity	NPD3267	Approved
0.7665	Intermediate Similarity	NPD5711	Approved
0.7665	Intermediate Similarity	NPD5710	Approved
0.7655	Intermediate Similarity	NPD1610	Phase 2
0.764	Intermediate Similarity	NPD7458	Discontinued
0.7635	Intermediate Similarity	NPD2798	Approved
0.7627	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD1548	Phase 1
0.7613	Intermediate Similarity	NPD2344	Approved
0.7561	Intermediate Similarity	NPD1465	Phase 2
0.755	Intermediate Similarity	NPD6798	Discontinued
0.7529	Intermediate Similarity	NPD8313	Approved
0.7529	Intermediate Similarity	NPD8312	Approved
0.7516	Intermediate Similarity	NPD1933	Approved
0.7515	Intermediate Similarity	NPD4288	Approved
0.7514	Intermediate Similarity	NPD4287	Approved
0.75	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD9545	Approved
0.75	Intermediate Similarity	NPD4361	Phase 2
0.75	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1608	Approved
0.7473	Intermediate Similarity	NPD7584	Approved
0.7471	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD7003	Approved
0.7456	Intermediate Similarity	NPD7229	Phase 3
0.7451	Intermediate Similarity	NPD4307	Phase 2
0.7438	Intermediate Similarity	NPD7390	Discontinued
0.7436	Intermediate Similarity	NPD5406	Approved
0.7436	Intermediate Similarity	NPD5405	Approved
0.7436	Intermediate Similarity	NPD5408	Approved
0.7436	Intermediate Similarity	NPD5404	Approved
0.7434	Intermediate Similarity	NPD1296	Phase 2
0.7421	Intermediate Similarity	NPD2309	Approved
0.7407	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD1652	Phase 2
0.7403	Intermediate Similarity	NPD6355	Discontinued
0.7403	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD1247	Approved
0.7389	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6002	Phase 3
0.7389	Intermediate Similarity	NPD6004	Phase 3
0.7389	Intermediate Similarity	NPD6005	Phase 3
0.7389	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4625	Phase 3
0.7361	Intermediate Similarity	NPD9493	Approved
0.7349	Intermediate Similarity	NPD8455	Phase 2
0.7346	Intermediate Similarity	NPD5049	Phase 3
0.7346	Intermediate Similarity	NPD6273	Approved
0.7338	Intermediate Similarity	NPD943	Approved
0.732	Intermediate Similarity	NPD3764	Approved
0.7312	Intermediate Similarity	NPD3887	Approved
0.7308	Intermediate Similarity	NPD7097	Phase 1
0.7303	Intermediate Similarity	NPD8150	Discontinued
0.7303	Intermediate Similarity	NPD8434	Phase 2
0.7299	Intermediate Similarity	NPD1729	Discontinued
0.7296	Intermediate Similarity	NPD2654	Approved
0.7294	Intermediate Similarity	NPD7199	Phase 2
0.729	Intermediate Similarity	NPD230	Phase 1
0.7285	Intermediate Similarity	NPD1019	Discontinued
0.7283	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD3751	Discontinued
0.7279	Intermediate Similarity	NPD17	Approved
0.7273	Intermediate Similarity	NPD6233	Phase 2
0.726	Intermediate Similarity	NPD1894	Discontinued
0.7251	Intermediate Similarity	NPD3787	Discontinued
0.7249	Intermediate Similarity	NPD7585	Approved
0.7247	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1613	Approved
0.7226	Intermediate Similarity	NPD4060	Phase 1
0.7226	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7212	Phase 2
0.7222	Intermediate Similarity	NPD7213	Phase 3
0.7219	Intermediate Similarity	NPD1164	Approved
0.7219	Intermediate Similarity	NPD7435	Discontinued
0.7215	Intermediate Similarity	NPD4477	Approved
0.7215	Intermediate Similarity	NPD4476	Approved
0.7209	Intermediate Similarity	NPD3926	Phase 2
0.7209	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD411	Approved
0.7205	Intermediate Similarity	NPD2354	Approved
0.72	Intermediate Similarity	NPD4749	Approved
0.7196	Intermediate Similarity	NPD7583	Approved
0.7186	Intermediate Similarity	NPD7577	Discontinued
0.7186	Intermediate Similarity	NPD6844	Discontinued
0.7186	Intermediate Similarity	NPD37	Approved
0.7184	Intermediate Similarity	NPD7177	Discontinued
0.7179	Intermediate Similarity	NPD447	Suspended
0.7176	Intermediate Similarity	NPD6234	Discontinued
0.716	Intermediate Similarity	NPD4966	Approved
0.716	Intermediate Similarity	NPD4965	Approved
0.716	Intermediate Similarity	NPD4967	Phase 2

Structure

NPC104236 OpenBabel07101718272D 31 34 0 0 1 0 0 0 0 0999 V2000 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 1 1 6 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 2 1 1 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 19 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6473847
ChEMBL	CHEMBL132827
ZINC

Physicochemical Properties

Molecular Weight:	420.16
ALogP:	0.251
MLogP:	3.55
XLogP:	4.773
# Rotatable Bonds:	9
Polar Surface Area:	93.06
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	31

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