NPASS Natural Product

Natural Product: NPC469907

Natural Product ID:	NPC469907
Common Name:	Paucinervin D
IUPAC Name:	2,5-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
Synonyms:	Paucinervin D
Molecular Formula:	C27H40O3
Standard InCHIKey:	BTLRXKRGQQIJSD-KDXVVQHGSA-N
Standard InCHI:	InChI=1S/C27H40O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-16-27(6)17-15-23-22(5)18-24(28)25(29)26(23)30-27/h10,12,14,18,28-29H,7-9,11,13,15-17H2,1-6H3/b20-12+,21-14+
Canonical SMILES:	C/C(=CCCC1(C)CCc2c(O1)c(O)c(cc2C)O)/CC/C=C(/CCC=C(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
NPO15264	Garcinia paucinervis	Species	Clusiaceae	Eukaryota				PMID[20594858]

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
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	29500	nM	11277756

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 NPC469907 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	306
0.1-0.2	1295
0.2-0.3	2923
0.3-0.4	8162
0.4-0.5	5011
0.5-0.6	2540
0.6-0.7	5046
0.7-0.8	4503
0.8-0.85	741
0.85-0.9	344
0.9-0.95	18
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9248	High Similarity	NPC198038
0.9154	High Similarity	NPC127624
0.9147	High Similarity	NPC126836
0.9134	High Similarity	NPC181361
0.9104	High Similarity	NPC234568
0.9098	High Similarity	NPC35550
0.9062	High Similarity	NPC470699
0.9023	High Similarity	NPC234952
0.9023	High Similarity	NPC248727
0.9023	High Similarity	NPC265433
0.9023	High Similarity	NPC270456
0.9023	High Similarity	NPC162659
0.9023	High Similarity	NPC227503
0.9023	High Similarity	NPC474639
0.9023	High Similarity	NPC230734
0.9015	High Similarity	NPC317380
0.9008	High Similarity	NPC202762
0.9008	High Similarity	NPC86655
0.8978	High Similarity	NPC469795
0.8978	High Similarity	NPC50250
0.8976	High Similarity	NPC122792
0.8976	High Similarity	NPC228972
0.8968	High Similarity	NPC74137
0.8955	High Similarity	NPC105493
0.8947	High Similarity	NPC240279
0.8947	High Similarity	NPC112246
0.8947	High Similarity	NPC94750
0.8947	High Similarity	NPC260898
0.8947	High Similarity	NPC470356
0.8947	High Similarity	NPC234333
0.8947	High Similarity	NPC112939
0.8947	High Similarity	NPC151224
0.8947	High Similarity	NPC474206
0.8947	High Similarity	NPC214853
0.8947	High Similarity	NPC47398
0.8947	High Similarity	NPC180602
0.8947	High Similarity	NPC121812
0.8947	High Similarity	NPC55239
0.8939	High Similarity	NPC475840
0.8939	High Similarity	NPC32778
0.8931	High Similarity	NPC15543
0.8915	High Similarity	NPC250432
0.8915	High Similarity	NPC169474
0.8915	High Similarity	NPC293054
0.8915	High Similarity	NPC82679
0.8915	High Similarity	NPC246620
0.8915	High Similarity	NPC124452
0.8915	High Similarity	NPC324112
0.8915	High Similarity	NPC282000
0.8915	High Similarity	NPC5447
0.8915	High Similarity	NPC236791
0.8915	High Similarity	NPC74817
0.8915	High Similarity	NPC159968
0.8915	High Similarity	NPC210355
0.8906	High Similarity	NPC60885
0.8906	High Similarity	NPC234400
0.8905	High Similarity	NPC474104
0.8897	High Similarity	NPC71046
0.8889	High Similarity	NPC127218
0.8889	High Similarity	NPC471183
0.8889	High Similarity	NPC70682
0.8889	High Similarity	NPC260741
0.8889	High Similarity	NPC245207
0.8889	High Similarity	NPC32630
0.8889	High Similarity	NPC319647
0.8889	High Similarity	NPC25966
0.8881	High Similarity	NPC306441
0.8881	High Similarity	NPC269091
0.8881	High Similarity	NPC16435
0.8881	High Similarity	NPC302701
0.8872	High Similarity	NPC276026
0.8872	High Similarity	NPC188378
0.8872	High Similarity	NPC206737
0.8872	High Similarity	NPC289258
0.8872	High Similarity	NPC555
0.8872	High Similarity	NPC469659
0.8872	High Similarity	NPC7515
0.8872	High Similarity	NPC125649
0.8872	High Similarity	NPC56764
0.8872	High Similarity	NPC209199
0.8857	High Similarity	NPC473876
0.8855	High Similarity	NPC214860
0.8855	High Similarity	NPC220935
0.8849	High Similarity	NPC211758
0.8849	High Similarity	NPC233980
0.8849	High Similarity	NPC87794
0.8846	High Similarity	NPC226331
0.8846	High Similarity	NPC46274
0.8846	High Similarity	NPC28765
0.8846	High Similarity	NPC154866
0.8841	High Similarity	NPC473108
0.8837	High Similarity	NPC214406
0.8837	High Similarity	NPC76451
0.8837	High Similarity	NPC44748
0.8837	High Similarity	NPC18924
0.8837	High Similarity	NPC78974
0.8837	High Similarity	NPC223136
0.8837	High Similarity	NPC476006
0.8837	High Similarity	NPC103823
0.8837	High Similarity	NPC28730
0.8832	High Similarity	NPC2613
0.8832	High Similarity	NPC475891
0.8832	High Similarity	NPC204347
0.8832	High Similarity	NPC59841
0.8824	High Similarity	NPC309124
0.8824	High Similarity	NPC259519
0.8824	High Similarity	NPC184797
0.8824	High Similarity	NPC109240
0.8815	High Similarity	NPC211549
0.8815	High Similarity	NPC103976
0.8815	High Similarity	NPC102904
0.8815	High Similarity	NPC107551
0.8815	High Similarity	NPC176051
0.8815	High Similarity	NPC474282
0.8815	High Similarity	NPC276490
0.8815	High Similarity	NPC326797
0.8806	High Similarity	NPC10314
0.8806	High Similarity	NPC313081
0.8806	High Similarity	NPC294884
0.8806	High Similarity	NPC200557
0.8806	High Similarity	NPC61946
0.8806	High Similarity	NPC164787
0.8806	High Similarity	NPC69029
0.8806	High Similarity	NPC108198
0.8806	High Similarity	NPC158142
0.8797	High Similarity	NPC36661
0.8797	High Similarity	NPC105554
0.8797	High Similarity	NPC229442
0.8797	High Similarity	NPC11060
0.8797	High Similarity	NPC168059
0.8788	High Similarity	NPC82503
0.8788	High Similarity	NPC474356
0.8788	High Similarity	NPC309787
0.8788	High Similarity	NPC12275
0.8788	High Similarity	NPC45715
0.8786	High Similarity	NPC474397
0.8779	High Similarity	NPC45824
0.8769	High Similarity	NPC127587
0.8769	High Similarity	NPC266555
0.8769	High Similarity	NPC252131
0.876	High Similarity	NPC299584
0.876	High Similarity	NPC233410
0.876	High Similarity	NPC105925
0.876	High Similarity	NPC82483
0.876	High Similarity	NPC472093
0.876	High Similarity	NPC193544
0.876	High Similarity	NPC117214
0.876	High Similarity	NPC208950
0.876	High Similarity	NPC203133
0.876	High Similarity	NPC298757
0.876	High Similarity	NPC116907
0.876	High Similarity	NPC17943
0.876	High Similarity	NPC221077
0.876	High Similarity	NPC57490
0.876	High Similarity	NPC251855
0.876	High Similarity	NPC265483
0.876	High Similarity	NPC475169
0.8759	High Similarity	NPC265075
0.8759	High Similarity	NPC35216
0.8759	High Similarity	NPC471389
0.8759	High Similarity	NPC247291
0.875	High Similarity	NPC55947
0.875	High Similarity	NPC232164
0.875	High Similarity	NPC292882
0.875	High Similarity	NPC473739
0.875	High Similarity	NPC236306
0.8741	High Similarity	NPC133025
0.8741	High Similarity	NPC470802
0.8741	High Similarity	NPC173660
0.8741	High Similarity	NPC472336
0.8741	High Similarity	NPC472334
0.8741	High Similarity	NPC202846
0.8741	High Similarity	NPC143139
0.874	High Similarity	NPC145780
0.8731	High Similarity	NPC106215
0.8731	High Similarity	NPC478085
0.8731	High Similarity	NPC256307
0.8731	High Similarity	NPC66840
0.8722	High Similarity	NPC6451
0.8722	High Similarity	NPC470752
0.8722	High Similarity	NPC102256
0.8722	High Similarity	NPC14224
0.8722	High Similarity	NPC161958
0.8712	High Similarity	NPC51840
0.8712	High Similarity	NPC311680
0.8712	High Similarity	NPC472338
0.8712	High Similarity	NPC474481
0.8712	High Similarity	NPC234488
0.8712	High Similarity	NPC299221
0.8712	High Similarity	NPC91291
0.8705	High Similarity	NPC277951
0.8705	High Similarity	NPC317237
0.8705	High Similarity	NPC63879
0.8705	High Similarity	NPC473845
0.8705	High Similarity	NPC44530
0.8696	High Similarity	NPC107161
0.8696	High Similarity	NPC323126
0.8692	High Similarity	NPC223953
0.8692	High Similarity	NPC112596
0.8686	High Similarity	NPC254759

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469907 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	327
0.1-0.2	958
0.2-0.3	1681
0.3-0.4	2805
0.4-0.5	1658
0.5-0.6	929
0.6-0.7	644
0.7-0.8	144
0.8-0.85	10
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8915	High Similarity	NPD1530	Clinical (unspecified phase)
0.8846	High Similarity	NPD1529	Clinical (unspecified phase)
0.8605	High Similarity	NPD4749	Approved
0.8582	High Similarity	NPD1612	Clinical (unspecified phase)
0.8582	High Similarity	NPD1613	Approved
0.8496	Intermediate Similarity	NPD3027	Phase 3
0.8496	Intermediate Similarity	NPD4625	Phase 3
0.8296	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8168	Intermediate Similarity	NPD1610	Phase 2
0.8148	Intermediate Similarity	NPD4908	Phase 1
0.8047	Intermediate Similarity	NPD6671	Approved
0.8029	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8016	Intermediate Similarity	NPD228	Approved
0.8014	Intermediate Similarity	NPD6099	Approved
0.8014	Intermediate Similarity	NPD6100	Approved
0.7868	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7863	Intermediate Similarity	NPD1548	Phase 1
0.7852	Intermediate Similarity	NPD6696	Suspended
0.7815	Intermediate Similarity	NPD1934	Approved
0.781	Intermediate Similarity	NPD3018	Phase 2
0.7761	Intermediate Similarity	NPD422	Phase 1
0.7724	Intermediate Similarity	NPD6674	Discontinued
0.7681	Intermediate Similarity	NPD2861	Phase 2
0.7671	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD1653	Approved
0.766	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD3620	Phase 2
0.766	Intermediate Similarity	NPD4060	Phase 1
0.766	Intermediate Similarity	NPD1558	Phase 1
0.7647	Intermediate Similarity	NPD2982	Phase 2
0.7647	Intermediate Similarity	NPD2801	Approved
0.7647	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD2983	Phase 2
0.7647	Intermediate Similarity	NPD1465	Phase 2
0.763	Intermediate Similarity	NPD3705	Approved
0.7615	Intermediate Similarity	NPD5283	Phase 1
0.7578	Intermediate Similarity	NPD4750	Phase 3
0.7576	Intermediate Similarity	NPD7340	Approved
0.7574	Intermediate Similarity	NPD2981	Phase 2
0.7564	Intermediate Similarity	NPD6234	Discontinued
0.7548	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD3882	Suspended
0.7517	Intermediate Similarity	NPD1511	Approved
0.75	Intermediate Similarity	NPD7157	Approved
0.75	Intermediate Similarity	NPD2684	Approved
0.7483	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD1398	Phase 1
0.7468	Intermediate Similarity	NPD7199	Phase 2
0.7464	Intermediate Similarity	NPD8651	Approved
0.7455	Intermediate Similarity	NPD8054	Approved
0.7455	Intermediate Similarity	NPD8053	Approved
0.7453	Intermediate Similarity	NPD7228	Approved
0.7442	Intermediate Similarity	NPD3022	Approved
0.7442	Intermediate Similarity	NPD3021	Approved
0.744	Intermediate Similarity	NPD846	Approved
0.744	Intermediate Similarity	NPD940	Approved
0.7438	Intermediate Similarity	NPD6166	Phase 2
0.7438	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1512	Approved
0.7405	Intermediate Similarity	NPD7843	Approved
0.7394	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD6111	Discontinued
0.7375	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1091	Approved
0.7362	Intermediate Similarity	NPD7074	Phase 3
0.7355	Intermediate Similarity	NPD37	Approved
0.7347	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4965	Approved
0.7325	Intermediate Similarity	NPD4966	Approved
0.7325	Intermediate Similarity	NPD4967	Phase 2
0.7324	Intermediate Similarity	NPD7095	Approved
0.7315	Intermediate Similarity	NPD3750	Approved
0.7303	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD7054	Approved
0.7301	Intermediate Similarity	NPD5844	Phase 1
0.7297	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD290	Approved
0.7273	Intermediate Similarity	NPD4005	Discontinued
0.7261	Intermediate Similarity	NPD2560	Approved
0.7261	Intermediate Similarity	NPD2563	Approved
0.7256	Intermediate Similarity	NPD7472	Approved
0.7241	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5124	Phase 1
0.7241	Intermediate Similarity	NPD5735	Approved
0.7237	Intermediate Similarity	NPD7447	Phase 1
0.723	Intermediate Similarity	NPD5763	Approved
0.723	Intermediate Similarity	NPD3540	Phase 1
0.723	Intermediate Similarity	NPD5762	Approved
0.7226	Intermediate Similarity	NPD4626	Approved
0.7205	Intermediate Similarity	NPD6232	Discontinued
0.7205	Intermediate Similarity	NPD6071	Discontinued
0.72	Intermediate Similarity	NPD3892	Phase 2
0.7197	Intermediate Similarity	NPD7819	Suspended
0.719	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD5089	Approved
0.7179	Intermediate Similarity	NPD5090	Approved
0.7178	Intermediate Similarity	NPD7473	Discontinued
0.7162	Intermediate Similarity	NPD3539	Phase 1
0.7152	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3817	Phase 2
0.7152	Intermediate Similarity	NPD2677	Approved
0.7134	Intermediate Similarity	NPD3818	Discontinued
0.7133	Intermediate Similarity	NPD1652	Phase 2
0.7124	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7906	Approved
0.7117	Intermediate Similarity	NPD27	Approved
0.7117	Intermediate Similarity	NPD2489	Approved
0.7115	Intermediate Similarity	NPD4675	Approved
0.7115	Intermediate Similarity	NPD4678	Approved
0.7114	Intermediate Similarity	NPD1375	Discontinued
0.7105	Intermediate Similarity	NPD7124	Phase 2
0.7103	Intermediate Similarity	NPD2674	Phase 3
0.7095	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD1242	Phase 1
0.7086	Intermediate Similarity	NPD7466	Approved
0.7083	Intermediate Similarity	NPD7312	Approved
0.7083	Intermediate Similarity	NPD7313	Approved
0.7083	Intermediate Similarity	NPD7311	Approved
0.7083	Intermediate Similarity	NPD4578	Approved
0.7083	Intermediate Similarity	NPD7310	Approved
0.7083	Intermediate Similarity	NPD4577	Approved
0.7066	Intermediate Similarity	NPD7251	Discontinued
0.7063	Intermediate Similarity	NPD7075	Discontinued
0.7063	Intermediate Similarity	NPD4055	Discovery
0.7063	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7212	Phase 2
0.7059	Intermediate Similarity	NPD7213	Phase 3
0.7055	Intermediate Similarity	NPD2970	Approved
0.7055	Intermediate Similarity	NPD2969	Approved
0.7055	Intermediate Similarity	NPD2238	Phase 2
0.7051	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7309	Approved
0.7039	Intermediate Similarity	NPD2219	Phase 1
0.703	Intermediate Similarity	NPD8251	Approved
0.703	Intermediate Similarity	NPD8252	Approved
0.703	Intermediate Similarity	NPD8099	Discontinued
0.7029	Intermediate Similarity	NPD1357	Approved
0.7029	Intermediate Similarity	NPD5691	Approved
0.7024	Intermediate Similarity	NPD7808	Phase 3
0.7024	Intermediate Similarity	NPD7549	Discontinued
0.7021	Intermediate Similarity	NPD5327	Phase 3
0.7018	Intermediate Similarity	NPD6843	Phase 3
0.7018	Intermediate Similarity	NPD6841	Approved
0.7018	Intermediate Similarity	NPD6842	Approved
0.7014	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD230	Phase 1
0.7007	Intermediate Similarity	NPD6355	Discontinued
0.7006	Intermediate Similarity	NPD6797	Phase 2
0.7006	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7266	Discontinued
0.7	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD3051	Approved
0.6993	Remote Similarity	NPD6584	Phase 3
0.6988	Remote Similarity	NPD8156	Discontinued
0.6981	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.698	Remote Similarity	NPD3748	Approved
0.6975	Remote Similarity	NPD5494	Approved
0.6964	Remote Similarity	NPD7240	Approved
0.6962	Remote Similarity	NPD6072	Discontinued
0.6959	Remote Similarity	NPD4097	Suspended
0.6959	Remote Similarity	NPD4663	Approved
0.6959	Remote Similarity	NPD6353	Approved
0.6954	Remote Similarity	NPD1549	Phase 2
0.6954	Remote Similarity	NPD2424	Discontinued
0.695	Remote Similarity	NPD2232	Approved
0.695	Remote Similarity	NPD2233	Approved
0.695	Remote Similarity	NPD2230	Approved
0.695	Remote Similarity	NPD1608	Approved
0.6948	Remote Similarity	NPD4357	Discontinued
0.6941	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD1240	Approved
0.6937	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD6959	Discontinued
0.6933	Remote Similarity	NPD2161	Phase 2
0.6923	Remote Similarity	NPD2797	Approved
0.6923	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD3144	Approved
0.6918	Remote Similarity	NPD5110	Phase 2
0.6918	Remote Similarity	NPD5111	Phase 2
0.6918	Remote Similarity	NPD5109	Approved
0.6918	Remote Similarity	NPD3145	Approved
0.6913	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD4536	Approved
0.6913	Remote Similarity	NPD4538	Approved
0.6908	Remote Similarity	NPD5177	Phase 3
0.6903	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD2532	Approved
0.6903	Remote Similarity	NPD2533	Approved
0.6903	Remote Similarity	NPD2534	Approved
0.6899	Remote Similarity	NPD4380	Phase 2
0.6892	Remote Similarity	NPD447	Suspended
0.689	Remote Similarity	NPD3787	Discontinued

Structure

NPC469907 OpenBabel07101719122D 30 31 0 0 1 0 0 0 0 0999 V2000 -9.7488 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9736 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 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 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 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 -1.8320 -0.7588 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 -10.0076 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 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 -1.5000 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 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 -0.8660 -0.5000 0.0000 C 0 0 3 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 1.7321 1.0000 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 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	52949815
ChEMBL	CHEMBL1254111
ZINC

Physicochemical Properties

Molecular Weight:	412.30
ALogP:	4.5717
MLogP:	4.1
XLogP:	7.61
# Rotatable Bonds:	17
Polar Surface Area:	49.69
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	30

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs