NPASS Natural Product

Natural Product: NPC90645

Natural Product ID:	NPC90645
Common Name:	15Alpha-Methoxypuupehenol
IUPAC Name:	(4aS,6aS,12S,12aS,12bS)-12-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
Synonyms:	15Alpha-Methoxypuupehenol
Molecular Formula:	C22H32O4
Standard InCHIKey:	YKDSZDGDSDTQSB-YMYKFTITSA-N
Standard InCHI:	InChI=1S/C22H32O4/c1-20(2)8-6-9-21(3)17(20)7-10-22(4)19(21)18(25-5)13-11-14(23)15(24)12-16(13)26-22/h11-12,17-19,23-24H,6-10H2,1-5H3/t17-,18+,19+,21-,22-/m0/s1
Canonical SMILES:	CO[C@@H]1c2cc(O)c(cc2O[C@@]2([C@H]1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)C)O
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
NPO33161	hyrtios sp.	Species	Thorectidae	Eukaryota				PMID[10514320]

Biological Activity

Activity Type	# Activity
IC50	4
Others	2

Activity Type	# Activity
Cell Line	1
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	6	ug/ml	20566771
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.4	ug/ml	19216517
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.4	ug/ml	19216517
NPT186	Organism	Candida tropicalis	Candida tropicalis	IZ	=	9	mm	12350169
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	7	mm	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.2	ug/ml	PubChem BioAssay data set

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 NPC90645 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	328
0.1-0.2	1185
0.2-0.3	2486
0.3-0.4	5331
0.4-0.5	7344
0.5-0.6	3116
0.6-0.7	4969
0.7-0.8	5063
0.8-0.85	792
0.85-0.9	241
0.9-0.95	33
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9855	High Similarity	NPC472457
0.9444	High Similarity	NPC2745
0.9379	High Similarity	NPC157783
0.9375	High Similarity	NPC158784
0.9375	High Similarity	NPC195561
0.9357	High Similarity	NPC323126
0.931	High Similarity	NPC302915
0.9247	High Similarity	NPC325860
0.9236	High Similarity	NPC212142
0.9225	High Similarity	NPC473845
0.9137	High Similarity	NPC472800
0.9116	High Similarity	NPC160196
0.9103	High Similarity	NPC473876
0.9091	High Similarity	NPC63879
0.9091	High Similarity	NPC50250
0.9078	High Similarity	NPC259519
0.9034	High Similarity	NPC101376
0.9034	High Similarity	NPC21776
0.9034	High Similarity	NPC16269
0.9021	High Similarity	NPC85264
0.9021	High Similarity	NPC102044
0.9021	High Similarity	NPC472451
0.9021	High Similarity	NPC47633
0.9014	High Similarity	NPC471389
0.9014	High Similarity	NPC35216
0.9014	High Similarity	NPC247291
0.9014	High Similarity	NPC265075
0.9007	High Similarity	NPC127218
0.9007	High Similarity	NPC245207
0.9007	High Similarity	NPC25966
0.9007	High Similarity	NPC19869
0.9007	High Similarity	NPC32630
0.9007	High Similarity	NPC319647
0.9	High Similarity	NPC234952
0.8993	High Similarity	NPC188578
0.8993	High Similarity	NPC80918
0.8966	High Similarity	NPC475872
0.8966	High Similarity	NPC112251
0.8966	High Similarity	NPC233980
0.8958	High Similarity	NPC93323
0.8958	High Similarity	NPC280092
0.8958	High Similarity	NPC45257
0.8958	High Similarity	NPC473108
0.8958	High Similarity	NPC12641
0.8951	High Similarity	NPC2613
0.8951	High Similarity	NPC204347
0.8951	High Similarity	NPC475891
0.8951	High Similarity	NPC107161
0.8951	High Similarity	NPC59841
0.8936	High Similarity	NPC107551
0.8936	High Similarity	NPC326797
0.8936	High Similarity	NPC103976
0.8936	High Similarity	NPC102904
0.8936	High Similarity	NPC276490
0.8936	High Similarity	NPC176051
0.8936	High Similarity	NPC474282
0.8929	High Similarity	NPC473413
0.8929	High Similarity	NPC151224
0.8921	High Similarity	NPC11060
0.8904	High Similarity	NPC474397
0.8881	High Similarity	NPC178054
0.8873	High Similarity	NPC70682
0.8873	High Similarity	NPC471388
0.8873	High Similarity	NPC260741
0.8865	High Similarity	NPC248727
0.8865	High Similarity	NPC230734
0.8865	High Similarity	NPC270456
0.8865	High Similarity	NPC162659
0.8865	High Similarity	NPC227503
0.8865	High Similarity	NPC470802
0.8865	High Similarity	NPC474639
0.8865	High Similarity	NPC173660
0.8865	High Similarity	NPC265433
0.8836	High Similarity	NPC471608
0.8811	High Similarity	NPC184797
0.8811	High Similarity	NPC160283
0.8811	High Similarity	NPC254759
0.8811	High Similarity	NPC309124
0.8811	High Similarity	NPC198038
0.8811	High Similarity	NPC27495
0.8803	High Similarity	NPC211549
0.8794	High Similarity	NPC164787
0.8794	High Similarity	NPC470356
0.8794	High Similarity	NPC260898
0.8794	High Similarity	NPC112246
0.8794	High Similarity	NPC112939
0.8794	High Similarity	NPC94750
0.8794	High Similarity	NPC195022
0.8794	High Similarity	NPC327382
0.8794	High Similarity	NPC474206
0.8794	High Similarity	NPC234333
0.8794	High Similarity	NPC47398
0.8794	High Similarity	NPC121812
0.8784	High Similarity	NPC476969
0.8767	High Similarity	NPC469557
0.8759	High Similarity	NPC173203
0.8759	High Similarity	NPC163508
0.8759	High Similarity	NPC474104
0.8759	High Similarity	NPC477616
0.875	High Similarity	NPC71046
0.875	High Similarity	NPC311530
0.8741	High Similarity	NPC114171
0.8741	High Similarity	NPC230124
0.8741	High Similarity	NPC473739
0.8741	High Similarity	NPC79622
0.8741	High Similarity	NPC212942
0.8741	High Similarity	NPC29868
0.8741	High Similarity	NPC232164
0.8741	High Similarity	NPC6300
0.8741	High Similarity	NPC236306
0.8741	High Similarity	NPC292882
0.8741	High Similarity	NPC184613
0.8732	High Similarity	NPC327735
0.8732	High Similarity	NPC269091
0.8732	High Similarity	NPC126101
0.8732	High Similarity	NPC472334
0.8732	High Similarity	NPC16435
0.8732	High Similarity	NPC472336
0.8732	High Similarity	NPC306441
0.8732	High Similarity	NPC302701
0.8725	High Similarity	NPC145979
0.8725	High Similarity	NPC477612
0.8725	High Similarity	NPC185955
0.8725	High Similarity	NPC214326
0.8725	High Similarity	NPC9933
0.8725	High Similarity	NPC225815
0.8725	High Similarity	NPC260781
0.8725	High Similarity	NPC469706
0.8725	High Similarity	NPC182368
0.8725	High Similarity	NPC218041
0.8725	High Similarity	NPC469707
0.8723	High Similarity	NPC317380
0.8716	High Similarity	NPC281549
0.8714	High Similarity	NPC127624
0.8714	High Similarity	NPC472798
0.8707	High Similarity	NPC475896
0.8707	High Similarity	NPC96576
0.8707	High Similarity	NPC260397
0.8699	High Similarity	NPC304894
0.8699	High Similarity	NPC469795
0.8699	High Similarity	NPC15659
0.8681	High Similarity	NPC20520
0.8681	High Similarity	NPC266197
0.8681	High Similarity	NPC22317
0.8681	High Similarity	NPC234568
0.8681	High Similarity	NPC291101
0.8681	High Similarity	NPC61783
0.8671	High Similarity	NPC35550
0.8662	High Similarity	NPC61946
0.8662	High Similarity	NPC472337
0.8662	High Similarity	NPC313081
0.8658	High Similarity	NPC318373
0.8658	High Similarity	NPC211561
0.8658	High Similarity	NPC321657
0.8652	High Similarity	NPC211352
0.8649	High Similarity	NPC262911
0.8649	High Similarity	NPC294558
0.8649	High Similarity	NPC204770
0.8649	High Similarity	NPC236202
0.8649	High Similarity	NPC18185
0.8649	High Similarity	NPC263940
0.8649	High Similarity	NPC108811
0.8649	High Similarity	NPC82917
0.8649	High Similarity	NPC202742
0.8649	High Similarity	NPC70409
0.8649	High Similarity	NPC170103
0.8649	High Similarity	NPC58190
0.8643	High Similarity	NPC268342
0.8643	High Similarity	NPC42760
0.8643	High Similarity	NPC220825
0.8643	High Similarity	NPC268266
0.8643	High Similarity	NPC469907
0.8639	High Similarity	NPC292256
0.8639	High Similarity	NPC307466
0.8633	High Similarity	NPC472797
0.863	High Similarity	NPC469630
0.8621	High Similarity	NPC263261
0.8621	High Similarity	NPC87725
0.8618	High Similarity	NPC159922
0.8611	High Similarity	NPC471183
0.8609	High Similarity	NPC21902
0.8601	High Similarity	NPC143139
0.8601	High Similarity	NPC68292
0.8601	High Similarity	NPC205442
0.8601	High Similarity	NPC202846
0.86	High Similarity	NPC183380
0.8592	High Similarity	NPC473107
0.8592	High Similarity	NPC106215
0.8592	High Similarity	NPC125649
0.8592	High Similarity	NPC209199
0.8592	High Similarity	NPC478085
0.8591	High Similarity	NPC20757
0.8591	High Similarity	NPC227516
0.8582	High Similarity	NPC86655
0.8582	High Similarity	NPC219876
0.8582	High Similarity	NPC261619
0.8582	High Similarity	NPC14224
0.8582	High Similarity	NPC161958
0.8582	High Similarity	NPC78770
0.8582	High Similarity	NPC6451

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC90645 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	305
0.1-0.2	911
0.2-0.3	1751
0.3-0.4	2678
0.4-0.5	1783
0.5-0.6	944
0.6-0.7	625
0.7-0.8	148
0.8-0.85	13
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8582	High Similarity	NPD1612	Clinical (unspecified phase)
0.8582	High Similarity	NPD1613	Approved
0.8571	High Similarity	NPD6410	Clinical (unspecified phase)
0.8489	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.844	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8429	Intermediate Similarity	NPD4908	Phase 1
0.8429	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD3027	Phase 3
0.8201	Intermediate Similarity	NPD4749	Approved
0.8121	Intermediate Similarity	NPD6674	Discontinued
0.8112	Intermediate Similarity	NPD4625	Phase 3
0.8099	Intermediate Similarity	NPD2861	Phase 2
0.8058	Intermediate Similarity	NPD1610	Phase 2
0.8041	Intermediate Similarity	NPD6099	Approved
0.8041	Intermediate Similarity	NPD6100	Approved
0.8028	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD3620	Phase 2
0.7945	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD6696	Suspended
0.7829	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD6234	Discontinued
0.7818	Intermediate Similarity	NPD7228	Approved
0.7812	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD5844	Phase 1
0.777	Intermediate Similarity	NPD5735	Approved
0.7763	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD1934	Approved
0.7707	Intermediate Similarity	NPD1653	Approved
0.7681	Intermediate Similarity	NPD6671	Approved
0.7674	Intermediate Similarity	NPD7906	Approved
0.7643	Intermediate Similarity	NPD1548	Phase 1
0.7628	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD37	Approved
0.7616	Intermediate Similarity	NPD4663	Approved
0.7593	Intermediate Similarity	NPD4967	Phase 2
0.7593	Intermediate Similarity	NPD4966	Approved
0.7593	Intermediate Similarity	NPD4965	Approved
0.759	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD6166	Phase 2
0.759	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD2801	Approved
0.7569	Intermediate Similarity	NPD5327	Phase 3
0.7544	Intermediate Similarity	NPD7313	Approved
0.7544	Intermediate Similarity	NPD4578	Approved
0.7544	Intermediate Similarity	NPD7311	Approved
0.7544	Intermediate Similarity	NPD7312	Approved
0.7544	Intermediate Similarity	NPD4577	Approved
0.7544	Intermediate Similarity	NPD7310	Approved
0.7533	Intermediate Similarity	NPD5124	Phase 1
0.7533	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD8651	Approved
0.75	Intermediate Similarity	NPD7340	Approved
0.75	Intermediate Similarity	NPD7309	Approved
0.7483	Intermediate Similarity	NPD6353	Approved
0.7467	Intermediate Similarity	NPD4060	Phase 1
0.7455	Intermediate Similarity	NPD5494	Approved
0.7423	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7074	Phase 3
0.741	Intermediate Similarity	NPD6959	Discontinued
0.7405	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD7447	Phase 1
0.7384	Intermediate Similarity	NPD7549	Discontinued
0.7381	Intermediate Similarity	NPD27	Approved
0.7381	Intermediate Similarity	NPD2489	Approved
0.7365	Intermediate Similarity	NPD3051	Approved
0.7356	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD7054	Approved
0.7351	Intermediate Similarity	NPD4140	Approved
0.7347	Intermediate Similarity	NPD3094	Phase 2
0.7342	Intermediate Similarity	NPD7213	Phase 3
0.7342	Intermediate Similarity	NPD1511	Approved
0.7342	Intermediate Similarity	NPD7212	Phase 2
0.7326	Intermediate Similarity	NPD7240	Approved
0.7321	Intermediate Similarity	NPD2970	Approved
0.7321	Intermediate Similarity	NPD2969	Approved
0.731	Intermediate Similarity	NPD7472	Approved
0.7305	Intermediate Similarity	NPD7199	Phase 2
0.7305	Intermediate Similarity	NPD8127	Discontinued
0.7305	Intermediate Similarity	NPD7157	Approved
0.729	Intermediate Similarity	NPD5763	Approved
0.729	Intermediate Similarity	NPD5762	Approved
0.729	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD1398	Phase 1
0.7267	Intermediate Similarity	NPD7095	Approved
0.7267	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7466	Approved
0.7261	Intermediate Similarity	NPD8166	Discontinued
0.7256	Intermediate Similarity	NPD1465	Phase 2
0.7255	Intermediate Similarity	NPD4097	Suspended
0.725	Intermediate Similarity	NPD1512	Approved
0.7248	Intermediate Similarity	NPD3018	Phase 2
0.7235	Intermediate Similarity	NPD7473	Discontinued
0.7225	Intermediate Similarity	NPD7251	Discontinued
0.7219	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7097	Phase 1
0.72	Intermediate Similarity	NPD8054	Approved
0.72	Intermediate Similarity	NPD8053	Approved
0.7192	Intermediate Similarity	NPD1091	Approved
0.7192	Intermediate Similarity	NPD3092	Approved
0.719	Intermediate Similarity	NPD3657	Discovery
0.7184	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD4624	Approved
0.7179	Intermediate Similarity	NPD7266	Discontinued
0.7178	Intermediate Similarity	NPD4380	Phase 2
0.7169	Intermediate Similarity	NPD3882	Suspended
0.7168	Intermediate Similarity	NPD6797	Phase 2
0.7163	Intermediate Similarity	NPD5283	Phase 1
0.716	Intermediate Similarity	NPD3787	Discontinued
0.716	Intermediate Similarity	NPD6232	Discontinued
0.7152	Intermediate Similarity	NPD7819	Suspended
0.7143	Intermediate Similarity	NPD228	Approved
0.7134	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7075	Discontinued
0.7125	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7041	Phase 2
0.7124	Intermediate Similarity	NPD2238	Phase 2
0.7122	Intermediate Similarity	NPD3021	Approved
0.7122	Intermediate Similarity	NPD3022	Approved
0.7122	Intermediate Similarity	NPD4750	Phase 3
0.7097	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4536	Approved
0.7097	Intermediate Similarity	NPD4538	Approved
0.7095	Intermediate Similarity	NPD2982	Phase 2
0.7095	Intermediate Similarity	NPD2983	Phase 2
0.7093	Intermediate Similarity	NPD3818	Discontinued
0.7089	Intermediate Similarity	NPD1652	Phase 2
0.7086	Intermediate Similarity	NPD7808	Phase 3
0.7081	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD3705	Approved
0.7075	Intermediate Similarity	NPD422	Phase 1
0.707	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD7768	Phase 2
0.7059	Intermediate Similarity	NPD7229	Phase 3
0.7048	Intermediate Similarity	NPD5929	Approved
0.7048	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD3750	Approved
0.7044	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4110	Phase 3
0.7044	Intermediate Similarity	NPD3892	Phase 2
0.7037	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD7741	Discontinued
0.7034	Intermediate Similarity	NPD3091	Approved
0.703	Intermediate Similarity	NPD6072	Discontinued
0.7027	Intermediate Similarity	NPD2494	Approved
0.7027	Intermediate Similarity	NPD2981	Phase 2
0.7027	Intermediate Similarity	NPD2493	Approved
0.7025	Intermediate Similarity	NPD1549	Phase 2
0.7024	Intermediate Similarity	NPD7833	Phase 2
0.7024	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7831	Phase 2
0.7024	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD3496	Discontinued
0.7006	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD3817	Phase 2
0.7005	Intermediate Similarity	NPD4583	Approved
0.7005	Intermediate Similarity	NPD4582	Approved
0.7	Intermediate Similarity	NPD2677	Approved
0.6994	Remote Similarity	NPD3751	Discontinued
0.6993	Remote Similarity	NPD7985	Registered
0.6987	Remote Similarity	NPD6111	Discontinued
0.6975	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD7843	Approved
0.6968	Remote Similarity	NPD6355	Discontinued
0.6959	Remote Similarity	NPD6071	Discontinued
0.6957	Remote Similarity	NPD7124	Phase 2
0.6957	Remote Similarity	NPD5058	Phase 3
0.6954	Remote Similarity	NPD6584	Phase 3
0.6954	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD4004	Approved
0.6952	Remote Similarity	NPD4002	Approved
0.6948	Remote Similarity	NPD6233	Phase 2
0.6946	Remote Similarity	NPD8455	Phase 2
0.6944	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD5588	Approved
0.6943	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD5960	Phase 3
0.6937	Remote Similarity	NPD4628	Phase 3
0.6935	Remote Similarity	NPD3450	Approved
0.6935	Remote Similarity	NPD3452	Approved
0.6933	Remote Similarity	NPD6090	Discontinued
0.6932	Remote Similarity	NPD6559	Discontinued
0.6929	Remote Similarity	NPD2684	Approved
0.6928	Remote Similarity	NPD7411	Suspended
0.6918	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2424	Discontinued
0.6918	Remote Similarity	NPD7037	Approved
0.6909	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD4005	Discontinued
0.6909	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD5736	Approved
0.6906	Remote Similarity	NPD2488	Approved

Structure

NPC90645 OpenBabel07101719512D 26 29 0 0 1 0 0 0 0 0999 V2000 4.4300 2.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -0.8660 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 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 -1.7321 -0.0000 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 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 -0.8660 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 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 3.0000 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 20 1 0 0 0 0 2 20 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 18 19 1 0 0 0 0 18 25 1 1 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 21 3 1 6 0 0 0 22 4 1 1 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21591485
ChEMBL	CHEMBL481451
ZINC

Physicochemical Properties

Molecular Weight:	360.23
ALogP:	0.3469
MLogP:	3.44
XLogP:	5.834
# Rotatable Bonds:	8
Polar Surface Area:	58.92
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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