NPASS Natural Product

Natural Product: NPC471452

Natural Product ID:	NPC471452
Common Name:	Bombamalone D
IUPAC Name:
Synonyms:	bombamalone D
Molecular Formula:	C15H14O6
Standard InCHIKey:	PVIYZHTYPJGNID-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H14O6/c1-5(2)7-4-8(16)10(15(20)21)11-9(7)12(17)6(3)13(18)14(11)19/h4-5,16,18H,1-3H3,(H,20,21)
Canonical SMILES:	CC1=C(O)C(=O)c2c(C1=O)c(cc(c2C(=O)O)O)C(C)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
NPO29953	Bombax malabaricum	Species	Malvaceae	Eukaryota				PMID[17764148]

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
NPT2511	Cell Line	HGC-27	Homo sapiens	IC50	>	10000	nM	18680278

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 NPC471452 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	258
0.1-0.2	1250
0.2-0.3	2439
0.3-0.4	5551
0.4-0.5	7878
0.5-0.6	4447
0.6-0.7	5743
0.7-0.8	2895
0.8-0.85	363
0.85-0.9	61
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9328	High Similarity	NPC86524
0.9248	High Similarity	NPC48036
0.9111	High Similarity	NPC290803
0.9051	High Similarity	NPC4214
0.8993	High Similarity	NPC290550
0.8947	High Similarity	NPC278928
0.8872	High Similarity	NPC41263
0.8864	High Similarity	NPC231774
0.8832	High Similarity	NPC278375
0.8824	High Similarity	NPC180261
0.8824	High Similarity	NPC254603
0.8824	High Similarity	NPC37299
0.8794	High Similarity	NPC193555
0.8768	High Similarity	NPC254847
0.8768	High Similarity	NPC118919
0.8759	High Similarity	NPC288089
0.8759	High Similarity	NPC474519
0.875	High Similarity	NPC309430
0.8732	High Similarity	NPC66593
0.8731	High Similarity	NPC179898
0.8731	High Similarity	NPC95537
0.8716	High Similarity	NPC471456
0.8714	High Similarity	NPC26924
0.8705	High Similarity	NPC471905
0.8705	High Similarity	NPC53206
0.8705	High Similarity	NPC53414
0.8696	High Similarity	NPC161632
0.8686	High Similarity	NPC267205
0.8662	High Similarity	NPC291078
0.8652	High Similarity	NPC168471
0.8652	High Similarity	NPC169452
0.8652	High Similarity	NPC315578
0.8652	High Similarity	NPC181560
0.8647	High Similarity	NPC201728
0.8647	High Similarity	NPC123506
0.8647	High Similarity	NPC262671
0.8643	High Similarity	NPC13715
0.8633	High Similarity	NPC158481
0.8633	High Similarity	NPC315275
0.8623	High Similarity	NPC474394
0.8603	High Similarity	NPC198305
0.8592	High Similarity	NPC110810
0.8582	High Similarity	NPC1991
0.8582	High Similarity	NPC162939
0.8582	High Similarity	NPC138099
0.8582	High Similarity	NPC3224
0.8582	High Similarity	NPC143438
0.8582	High Similarity	NPC242994
0.8571	High Similarity	NPC53001
0.8571	High Similarity	NPC310540
0.8562	High Similarity	NPC471907
0.8561	High Similarity	NPC282577
0.8561	High Similarity	NPC307174
0.8551	High Similarity	NPC53896
0.8551	High Similarity	NPC115458
0.8542	High Similarity	NPC471906
0.854	High Similarity	NPC17083
0.8531	High Similarity	NPC73061
0.8529	High Similarity	NPC99731
0.8521	High Similarity	NPC183345
0.8521	High Similarity	NPC99441
0.8511	High Similarity	NPC87723
0.85	High Similarity	NPC474311
0.85	High Similarity	NPC472308
0.85	High Similarity	NPC191976
0.8496	Intermediate Similarity	NPC273683
0.8489	Intermediate Similarity	NPC44437
0.8489	Intermediate Similarity	NPC282780
0.8489	Intermediate Similarity	NPC50924
0.8489	Intermediate Similarity	NPC166480
0.8489	Intermediate Similarity	NPC12070
0.8483	Intermediate Similarity	NPC28632
0.8467	Intermediate Similarity	NPC17840
0.8467	Intermediate Similarity	NPC247477
0.8467	Intermediate Similarity	NPC62219
0.8462	Intermediate Similarity	NPC305845
0.8462	Intermediate Similarity	NPC204045
0.8462	Intermediate Similarity	NPC37530
0.8462	Intermediate Similarity	NPC246638
0.8456	Intermediate Similarity	NPC282923
0.8451	Intermediate Similarity	NPC190457
0.8446	Intermediate Similarity	NPC315520
0.8444	Intermediate Similarity	NPC15837
0.8444	Intermediate Similarity	NPC160499
0.8444	Intermediate Similarity	NPC473751
0.844	Intermediate Similarity	NPC474771
0.844	Intermediate Similarity	NPC474849
0.844	Intermediate Similarity	NPC178467
0.844	Intermediate Similarity	NPC65837
0.844	Intermediate Similarity	NPC149372
0.8433	Intermediate Similarity	NPC199273
0.8429	Intermediate Similarity	NPC80035
0.8429	Intermediate Similarity	NPC72918
0.8429	Intermediate Similarity	NPC283088
0.8429	Intermediate Similarity	NPC249272
0.8425	Intermediate Similarity	NPC314437
0.8421	Intermediate Similarity	NPC283514
0.8417	Intermediate Similarity	NPC114183
0.8417	Intermediate Similarity	NPC193169
0.8406	Intermediate Similarity	NPC41847
0.8403	Intermediate Similarity	NPC314271
0.8403	Intermediate Similarity	NPC135524
0.8394	Intermediate Similarity	NPC171460
0.8392	Intermediate Similarity	NPC165172
0.838	Intermediate Similarity	NPC475974
0.838	Intermediate Similarity	NPC472403
0.838	Intermediate Similarity	NPC61398
0.838	Intermediate Similarity	NPC416
0.838	Intermediate Similarity	NPC221104
0.837	Intermediate Similarity	NPC477454
0.8369	Intermediate Similarity	NPC291454
0.8369	Intermediate Similarity	NPC50455
0.8369	Intermediate Similarity	NPC272268
0.8367	Intermediate Similarity	NPC5568
0.8357	Intermediate Similarity	NPC270899
0.8356	Intermediate Similarity	NPC473692
0.8346	Intermediate Similarity	NPC198336
0.8346	Intermediate Similarity	NPC226275
0.8345	Intermediate Similarity	NPC88864
0.8345	Intermediate Similarity	NPC58685
0.8345	Intermediate Similarity	NPC478190
0.8345	Intermediate Similarity	NPC354984
0.8345	Intermediate Similarity	NPC159721
0.8345	Intermediate Similarity	NPC175738
0.8333	Intermediate Similarity	NPC285829
0.8333	Intermediate Similarity	NPC117609
0.8333	Intermediate Similarity	NPC31539
0.8333	Intermediate Similarity	NPC470842
0.8333	Intermediate Similarity	NPC206778
0.8322	Intermediate Similarity	NPC205766
0.8322	Intermediate Similarity	NPC88269
0.8322	Intermediate Similarity	NPC92655
0.8322	Intermediate Similarity	NPC474655
0.8321	Intermediate Similarity	NPC165257
0.8321	Intermediate Similarity	NPC24869
0.8321	Intermediate Similarity	NPC237225
0.8311	Intermediate Similarity	NPC94781
0.831	Intermediate Similarity	NPC475957
0.831	Intermediate Similarity	NPC194579
0.8309	Intermediate Similarity	NPC473691
0.8296	Intermediate Similarity	NPC236189
0.8296	Intermediate Similarity	NPC173978
0.8289	Intermediate Similarity	NPC474861
0.8289	Intermediate Similarity	NPC474360
0.8288	Intermediate Similarity	NPC244691
0.8288	Intermediate Similarity	NPC151607
0.8288	Intermediate Similarity	NPC193703
0.8288	Intermediate Similarity	NPC21599
0.8288	Intermediate Similarity	NPC42540
0.8288	Intermediate Similarity	NPC48762
0.8286	Intermediate Similarity	NPC52407
0.8286	Intermediate Similarity	NPC263817
0.8286	Intermediate Similarity	NPC314048
0.8286	Intermediate Similarity	NPC171968
0.8276	Intermediate Similarity	NPC474961
0.8273	Intermediate Similarity	NPC205992
0.8273	Intermediate Similarity	NPC219892
0.8273	Intermediate Similarity	NPC189823
0.8273	Intermediate Similarity	NPC93015
0.8273	Intermediate Similarity	NPC244699
0.8271	Intermediate Similarity	NPC146642
0.8264	Intermediate Similarity	NPC156872
0.8261	Intermediate Similarity	NPC92624
0.8261	Intermediate Similarity	NPC34414
0.8261	Intermediate Similarity	NPC146647
0.8255	Intermediate Similarity	NPC474310
0.8255	Intermediate Similarity	NPC198927
0.8252	Intermediate Similarity	NPC61590
0.8252	Intermediate Similarity	NPC9121
0.8252	Intermediate Similarity	NPC230811
0.8252	Intermediate Similarity	NPC177307
0.8248	Intermediate Similarity	NPC324209
0.8248	Intermediate Similarity	NPC72667
0.8247	Intermediate Similarity	NPC243701
0.8244	Intermediate Similarity	NPC125252
0.8243	Intermediate Similarity	NPC10842
0.8239	Intermediate Similarity	NPC223836
0.8235	Intermediate Similarity	NPC475733
0.8235	Intermediate Similarity	NPC10926
0.8235	Intermediate Similarity	NPC103540
0.8235	Intermediate Similarity	NPC263483
0.8235	Intermediate Similarity	NPC201127
0.8235	Intermediate Similarity	NPC474637
0.8231	Intermediate Similarity	NPC12402
0.8231	Intermediate Similarity	NPC34482
0.8231	Intermediate Similarity	NPC474630
0.8227	Intermediate Similarity	NPC175943
0.8222	Intermediate Similarity	NPC275145
0.8222	Intermediate Similarity	NPC472029
0.8222	Intermediate Similarity	NPC65761
0.8219	Intermediate Similarity	NPC478202
0.8219	Intermediate Similarity	NPC174905
0.8219	Intermediate Similarity	NPC313047
0.8219	Intermediate Similarity	NPC293545
0.8219	Intermediate Similarity	NPC295712
0.8219	Intermediate Similarity	NPC451542
0.8219	Intermediate Similarity	NPC474203
0.8219	Intermediate Similarity	NPC471731
0.8214	Intermediate Similarity	NPC70622
0.8209	Intermediate Similarity	NPC215392

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471452 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	286
0.1-0.2	963
0.2-0.3	1627
0.3-0.4	2732
0.4-0.5	2110
0.5-0.6	992
0.6-0.7	369
0.7-0.8	72
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8768	High Similarity	NPD1509	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD1470	Approved
0.8182	Intermediate Similarity	NPD5408	Approved
0.8182	Intermediate Similarity	NPD5404	Approved
0.8182	Intermediate Similarity	NPD5405	Approved
0.8182	Intermediate Similarity	NPD5406	Approved
0.8074	Intermediate Similarity	NPD1201	Approved
0.8069	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD7390	Discontinued
0.803	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD3226	Approved
0.7867	Intermediate Similarity	NPD2532	Approved
0.7867	Intermediate Similarity	NPD2534	Approved
0.7867	Intermediate Similarity	NPD2533	Approved
0.7842	Intermediate Similarity	NPD1164	Approved
0.7832	Intermediate Similarity	NPD943	Approved
0.7764	Intermediate Similarity	NPD7473	Discontinued
0.7688	Intermediate Similarity	NPD6232	Discontinued
0.7619	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD2935	Discontinued
0.7517	Intermediate Similarity	NPD2346	Discontinued
0.7516	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3300	Phase 2
0.7483	Intermediate Similarity	NPD1607	Approved
0.7468	Intermediate Similarity	NPD7819	Suspended
0.7424	Intermediate Similarity	NPD74	Approved
0.7424	Intermediate Similarity	NPD9266	Approved
0.7403	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD2799	Discontinued
0.7376	Intermediate Similarity	NPD9269	Phase 2
0.7372	Intermediate Similarity	NPD9493	Approved
0.7348	Intermediate Similarity	NPD9267	Approved
0.7348	Intermediate Similarity	NPD9263	Approved
0.7348	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD9264	Approved
0.7347	Intermediate Similarity	NPD1240	Approved
0.7338	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD9268	Approved
0.731	Intermediate Similarity	NPD8150	Discontinued
0.7303	Intermediate Similarity	NPD2800	Approved
0.7286	Intermediate Similarity	NPD2932	Approved
0.7285	Intermediate Similarity	NPD1471	Phase 3
0.7273	Intermediate Similarity	NPD1283	Approved
0.7267	Intermediate Similarity	NPD1510	Phase 2
0.7256	Intermediate Similarity	NPD5710	Approved
0.7256	Intermediate Similarity	NPD5711	Approved
0.7255	Intermediate Similarity	NPD3750	Approved
0.7233	Intermediate Similarity	NPD7411	Suspended
0.7222	Intermediate Similarity	NPD7075	Discontinued
0.7211	Intermediate Similarity	NPD3764	Approved
0.7205	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6959	Discontinued
0.719	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD230	Phase 1
0.717	Intermediate Similarity	NPD6599	Discontinued
0.7163	Intermediate Similarity	NPD3019	Approved
0.7143	Intermediate Similarity	NPD9545	Approved
0.7143	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1512	Approved
0.7133	Intermediate Similarity	NPD6651	Approved
0.7117	Intermediate Similarity	NPD3749	Approved
0.7111	Intermediate Similarity	NPD4750	Phase 3
0.7101	Intermediate Similarity	NPD9281	Approved
0.7095	Intermediate Similarity	NPD411	Approved
0.7078	Intermediate Similarity	NPD1243	Approved
0.7066	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1281	Approved
0.7059	Intermediate Similarity	NPD2344	Approved
0.7059	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD9261	Approved
0.7042	Intermediate Similarity	NPD4626	Approved
0.7037	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7003	Approved
0.7014	Intermediate Similarity	NPD9717	Approved
0.7013	Intermediate Similarity	NPD1549	Phase 2
0.7006	Intermediate Similarity	NPD1511	Approved
0.7006	Intermediate Similarity	NPD6799	Approved
0.6993	Remote Similarity	NPD1551	Phase 2
0.6986	Remote Similarity	NPD1203	Approved
0.698	Remote Similarity	NPD3268	Approved
0.698	Remote Similarity	NPD2313	Discontinued
0.6975	Remote Similarity	NPD6801	Discontinued
0.6962	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD447	Suspended
0.6951	Remote Similarity	NPD3882	Suspended
0.6928	Remote Similarity	NPD3748	Approved
0.6897	Remote Similarity	NPD1608	Approved
0.6894	Remote Similarity	NPD7458	Discontinued
0.6894	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.689	Remote Similarity	NPD3817	Phase 2
0.6883	Remote Similarity	NPD6100	Approved
0.6883	Remote Similarity	NPD6099	Approved
0.6879	Remote Similarity	NPD2309	Approved
0.6875	Remote Similarity	NPD920	Approved
0.6871	Remote Similarity	NPD1934	Approved
0.6867	Remote Similarity	NPD919	Approved
0.6857	Remote Similarity	NPD5951	Approved
0.6852	Remote Similarity	NPD4380	Phase 2
0.6848	Remote Similarity	NPD7768	Phase 2
0.6842	Remote Similarity	NPD5844	Phase 1
0.6836	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD1465	Phase 2
0.6829	Remote Similarity	NPD2801	Approved
0.6824	Remote Similarity	NPD2798	Approved
0.6821	Remote Similarity	NPD6663	Approved
0.6815	Remote Similarity	NPD4628	Phase 3
0.6815	Remote Similarity	NPD8166	Discontinued
0.6811	Remote Similarity	NPD8319	Approved
0.6811	Remote Similarity	NPD8320	Phase 1
0.6794	Remote Similarity	NPD288	Approved
0.6788	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD1247	Approved
0.6782	Remote Similarity	NPD5032	Approved
0.6779	Remote Similarity	NPD5736	Approved
0.6778	Remote Similarity	NPD6535	Approved
0.6778	Remote Similarity	NPD6534	Approved
0.6776	Remote Similarity	NPD4060	Phase 1
0.6763	Remote Similarity	NPD5953	Discontinued
0.6759	Remote Similarity	NPD3026	Approved
0.6759	Remote Similarity	NPD3023	Approved
0.6757	Remote Similarity	NPD3266	Approved
0.6757	Remote Similarity	NPD3267	Approved
0.6757	Remote Similarity	NPD7435	Discontinued
0.675	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD6020	Phase 2
0.6743	Remote Similarity	NPD8312	Approved
0.6743	Remote Similarity	NPD5035	Approved
0.6743	Remote Similarity	NPD8313	Approved
0.6736	Remote Similarity	NPD5691	Approved
0.6736	Remote Similarity	NPD3025	Approved
0.6736	Remote Similarity	NPD1651	Approved
0.6736	Remote Similarity	NPD3024	Approved
0.673	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD5033	Approved
0.6724	Remote Similarity	NPD5027	Approved
0.6724	Remote Similarity	NPD5031	Approved
0.6724	Remote Similarity	NPD5029	Approved
0.6723	Remote Similarity	NPD8434	Phase 2
0.6714	Remote Similarity	NPD7635	Approved
0.6711	Remote Similarity	NPD520	Approved
0.671	Remote Similarity	NPD4308	Phase 3
0.669	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.669	Remote Similarity	NPD17	Approved
0.6686	Remote Similarity	NPD36	Approved
0.6686	Remote Similarity	NPD4955	Approved
0.6686	Remote Similarity	NPD4954	Approved
0.6686	Remote Similarity	NPD5028	Approved
0.6686	Remote Similarity	NPD5026	Approved
0.6686	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD5034	Approved
0.6685	Remote Similarity	NPD6781	Approved
0.6685	Remote Similarity	NPD6780	Approved
0.6685	Remote Similarity	NPD6777	Approved
0.6685	Remote Similarity	NPD6778	Approved
0.6685	Remote Similarity	NPD6779	Approved
0.6685	Remote Similarity	NPD6782	Approved
0.6685	Remote Similarity	NPD6776	Approved
0.6667	Remote Similarity	NPD1930	Approved
0.6667	Remote Similarity	NPD1929	Approved
0.6667	Remote Similarity	NPD6166	Phase 2
0.6667	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2796	Approved
0.6667	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7699	Phase 2
0.6667	Remote Similarity	NPD2979	Phase 3
0.6667	Remote Similarity	NPD7700	Phase 2
0.6647	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD2797	Approved
0.6629	Remote Similarity	NPD5030	Phase 2
0.6629	Remote Similarity	NPD5037	Approved
0.6629	Remote Similarity	NPD5038	Approved
0.6629	Remote Similarity	NPD6559	Discontinued
0.6627	Remote Similarity	NPD5494	Approved
0.6624	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD4956	Approved
0.6604	Remote Similarity	NPD3400	Discontinued
0.6594	Remote Similarity	NPD2342	Discontinued
0.6593	Remote Similarity	NPD846	Approved
0.6593	Remote Similarity	NPD940	Approved
0.6591	Remote Similarity	NPD844	Approved
0.6591	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD5402	Approved
0.6578	Remote Similarity	NPD7697	Approved
0.6578	Remote Similarity	NPD7696	Phase 3
0.6578	Remote Similarity	NPD7698	Approved
0.6577	Remote Similarity	NPD1876	Approved
0.6573	Remote Similarity	NPD5036	Approved
0.6566	Remote Similarity	NPD37	Approved
0.6562	Remote Similarity	NPD6190	Approved

Structure

NPC471452 OpenBabel07101719132D 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -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 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 -0.8660 0.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL249665
ZINC

Physicochemical Properties

Molecular Weight:	290.08
ALogP:	-0.3037
MLogP:	2.45
XLogP:	2.724
# Rotatable Bonds:	8
Polar Surface Area:	111.9
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	21

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