NPASS Natural Product

Natural Product: NPC241241

Natural Product ID:	NPC241241
Common Name:	Stemanthrene D
IUPAC Name:	4,8-dimethoxy-1-methyl-9,10-dihydrophenanthrene-2,7-diol
Synonyms:	stemanthrene D
Molecular Formula:	C17H18O4
Standard InCHIKey:	MVMDETPHBOLVQA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H18O4/c1-9-10-4-5-12-11(6-7-13(18)17(12)21-3)16(10)15(20-2)8-14(9)19/h6-8,18-19H,4-5H2,1-3H3
Canonical SMILES:	COc1cc(O)c(c2c1c1ccc(c(c1CC2)OC)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO30254	Stemona collinsae	Species	Stemonaceae	Eukaryota	Southeast Thailand near Chonburi, Khao Khieo, close to the Chanthathen waterfall and Sri Racha	PMID[15679323]
NPO19780	Stemona sessilifolia	Species	Stemonaceae	Eukaryota		TCM_Taiwan*
NPO12104	Stemona cf. pierrei	Species	Stemonaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	4800	nM	15679323

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 NPC241241 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	308
0.1-0.2	1311
0.2-0.3	2769
0.3-0.4	7654
0.4-0.5	5570
0.5-0.6	2368
0.6-0.7	4690
0.7-0.8	5030
0.8-0.85	716
0.85-0.9	319
0.9-0.95	120
0.95-1	34

Similarity Score	Similarity Level	Natural Product ID
0.9922	High Similarity	NPC30632
0.9846	High Similarity	NPC56329
0.9846	High Similarity	NPC242715
0.9845	High Similarity	NPC108198
0.9845	High Similarity	NPC200557
0.9845	High Similarity	NPC294884
0.9845	High Similarity	NPC158142
0.9845	High Similarity	NPC69029
0.9845	High Similarity	NPC10314
0.9771	High Similarity	NPC220344
0.9771	High Similarity	NPC275061
0.9771	High Similarity	NPC132804
0.9771	High Similarity	NPC243996
0.9769	High Similarity	NPC143139
0.9769	High Similarity	NPC202846
0.9767	High Similarity	NPC125649
0.9697	High Similarity	NPC308768
0.9697	High Similarity	NPC12668
0.9695	High Similarity	NPC230919
0.9695	High Similarity	NPC266453
0.9695	High Similarity	NPC200935
0.9695	High Similarity	NPC22902
0.9692	High Similarity	NPC313081
0.9621	High Similarity	NPC79622
0.9621	High Similarity	NPC212942
0.9621	High Similarity	NPC29868
0.9621	High Similarity	NPC243759
0.9621	High Similarity	NPC105847
0.9621	High Similarity	NPC218131
0.9615	High Similarity	NPC160697
0.9552	High Similarity	NPC183709
0.9552	High Similarity	NPC175838
0.9545	High Similarity	NPC151656
0.9545	High Similarity	NPC266006
0.9474	High Similarity	NPC184613
0.947	High Similarity	NPC205442
0.9466	High Similarity	NPC209199
0.9462	High Similarity	NPC161958
0.9462	High Similarity	NPC14224
0.9457	High Similarity	NPC126836
0.9403	High Similarity	NPC73505
0.9403	High Similarity	NPC165026
0.9403	High Similarity	NPC295719
0.9403	High Similarity	NPC34431
0.9389	High Similarity	NPC32778
0.9385	High Similarity	NPC15543
0.9328	High Similarity	NPC114171
0.9328	High Similarity	NPC230124
0.9328	High Similarity	NPC6300
0.9313	High Similarity	NPC228843
0.9302	High Similarity	NPC28765
0.9302	High Similarity	NPC154866
0.9275	High Similarity	NPC126291
0.9254	High Similarity	NPC272157
0.9254	High Similarity	NPC73535
0.9254	High Similarity	NPC25111
0.9254	High Similarity	NPC201145
0.9254	High Similarity	NPC90615
0.9254	High Similarity	NPC6262
0.9248	High Similarity	NPC256262
0.9237	High Similarity	NPC149337
0.9237	High Similarity	NPC471983
0.9225	High Similarity	NPC236791
0.9225	High Similarity	NPC293054
0.9225	High Similarity	NPC324112
0.9225	High Similarity	NPC266555
0.9225	High Similarity	NPC74817
0.9225	High Similarity	NPC82679
0.9225	High Similarity	NPC252131
0.9225	High Similarity	NPC124452
0.9225	High Similarity	NPC471986
0.9225	High Similarity	NPC169474
0.9225	High Similarity	NPC246620
0.9225	High Similarity	NPC282000
0.9225	High Similarity	NPC159968
0.9209	High Similarity	NPC262297
0.9191	High Similarity	NPC472089
0.9179	High Similarity	NPC300846
0.9179	High Similarity	NPC476639
0.9179	High Similarity	NPC114155
0.9173	High Similarity	NPC469659
0.9173	High Similarity	NPC206737
0.9173	High Similarity	NPC555
0.9173	High Similarity	NPC188378
0.9173	High Similarity	NPC56764
0.9173	High Similarity	NPC289258
0.9173	High Similarity	NPC276026
0.9173	High Similarity	NPC7515
0.9147	High Similarity	NPC44748
0.9147	High Similarity	NPC18924
0.9147	High Similarity	NPC78974
0.9147	High Similarity	NPC170485
0.9147	High Similarity	NPC223136
0.9147	High Similarity	NPC28730
0.9147	High Similarity	NPC103823
0.9147	High Similarity	NPC214406
0.9147	High Similarity	NPC223953
0.913	High Similarity	NPC469795
0.9124	High Similarity	NPC470917
0.9124	High Similarity	NPC472088
0.9124	High Similarity	NPC191231
0.9124	High Similarity	NPC472087
0.9118	High Similarity	NPC472091
0.9118	High Similarity	NPC472092
0.9118	High Similarity	NPC472090
0.9104	High Similarity	NPC214853
0.9104	High Similarity	NPC283009
0.9104	High Similarity	NPC240279
0.9104	High Similarity	NPC180602
0.9104	High Similarity	NPC261873
0.9104	High Similarity	NPC111655
0.9104	High Similarity	NPC55239
0.9091	High Similarity	NPC282508
0.9077	High Similarity	NPC127587
0.9077	High Similarity	NPC236760
0.9077	High Similarity	NPC21563
0.907	High Similarity	NPC234400
0.907	High Similarity	NPC251855
0.907	High Similarity	NPC17943
0.907	High Similarity	NPC60885
0.907	High Similarity	NPC299584
0.907	High Similarity	NPC221077
0.907	High Similarity	NPC475169
0.907	High Similarity	NPC57490
0.907	High Similarity	NPC203133
0.907	High Similarity	NPC265483
0.907	High Similarity	NPC472093
0.907	High Similarity	NPC233410
0.907	High Similarity	NPC105925
0.907	High Similarity	NPC208950
0.907	High Similarity	NPC193544
0.907	High Similarity	NPC298757
0.907	High Similarity	NPC82483
0.907	High Similarity	NPC116907
0.907	High Similarity	NPC117214
0.9058	High Similarity	NPC469630
0.9051	High Similarity	NPC265075
0.9044	High Similarity	NPC70682
0.9044	High Similarity	NPC260741
0.9044	High Similarity	NPC32630
0.9044	High Similarity	NPC55947
0.9037	High Similarity	NPC133025
0.903	High Similarity	NPC103967
0.903	High Similarity	NPC311256
0.9023	High Similarity	NPC6451
0.9023	High Similarity	NPC303144
0.9015	High Similarity	NPC234488
0.9015	High Similarity	NPC299221
0.9015	High Similarity	NPC51840
0.9015	High Similarity	NPC311680
0.9008	High Similarity	NPC23012
0.9008	High Similarity	NPC215300
0.9	High Similarity	NPC76451
0.9	High Similarity	NPC233980
0.8993	High Similarity	NPC50250
0.8993	High Similarity	NPC473108
0.8992	High Similarity	NPC228503
0.8992	High Similarity	NPC5796
0.8992	High Similarity	NPC138248
0.8992	High Similarity	NPC206487
0.8978	High Similarity	NPC234568
0.8978	High Similarity	NPC266650
0.8978	High Similarity	NPC198038
0.8971	High Similarity	NPC3072
0.8971	High Similarity	NPC46277
0.8971	High Similarity	NPC301765
0.8971	High Similarity	NPC156948
0.8971	High Similarity	NPC86605
0.8971	High Similarity	NPC35550
0.8947	High Similarity	NPC45715
0.8947	High Similarity	NPC232275
0.8947	High Similarity	NPC474356
0.8947	High Similarity	NPC12275
0.8939	High Similarity	NPC10225
0.8939	High Similarity	NPC212015
0.8939	High Similarity	NPC58164
0.8936	High Similarity	NPC474397
0.8931	High Similarity	NPC53781
0.8923	High Similarity	NPC105718
0.8923	High Similarity	NPC278955
0.8923	High Similarity	NPC113495
0.8923	High Similarity	NPC29008
0.8923	High Similarity	NPC105031
0.8923	High Similarity	NPC266705
0.8923	High Similarity	NPC228771
0.8915	High Similarity	NPC136319
0.8915	High Similarity	NPC228922
0.8915	High Similarity	NPC84086
0.8915	High Similarity	NPC121115
0.8915	High Similarity	NPC282496
0.8915	High Similarity	NPC233526
0.8915	High Similarity	NPC95168
0.8915	High Similarity	NPC197757
0.8913	High Similarity	NPC71046
0.8913	High Similarity	NPC35216
0.8913	High Similarity	NPC19158
0.8905	High Similarity	NPC471183
0.8897	High Similarity	NPC270456
0.8897	High Similarity	NPC248727
0.8897	High Similarity	NPC162659

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC241241 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	312
0.1-0.2	976
0.2-0.3	1509
0.3-0.4	2841
0.4-0.5	1753
0.5-0.6	947
0.6-0.7	650
0.7-0.8	160
0.8-0.85	9
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8797	High Similarity	NPD3027	Phase 3
0.8582	High Similarity	NPD1529	Clinical (unspecified phase)
0.8519	High Similarity	NPD4625	Phase 3
0.8507	High Similarity	NPD1530	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD1613	Approved
0.8467	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8175	Intermediate Similarity	NPD4908	Phase 1
0.8129	Intermediate Similarity	NPD6232	Discontinued
0.8102	Intermediate Similarity	NPD3018	Phase 2
0.8071	Intermediate Similarity	NPD3620	Phase 2
0.8071	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.8052	Intermediate Similarity	NPD6234	Discontinued
0.7975	Intermediate Similarity	NPD7473	Discontinued
0.7961	Intermediate Similarity	NPD37	Approved
0.7941	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD2983	Phase 2
0.7941	Intermediate Similarity	NPD2982	Phase 2
0.7926	Intermediate Similarity	NPD1610	Phase 2
0.7923	Intermediate Similarity	NPD5283	Phase 1
0.7907	Intermediate Similarity	NPD228	Approved
0.7868	Intermediate Similarity	NPD2981	Phase 2
0.7817	Intermediate Similarity	NPD4060	Phase 1
0.781	Intermediate Similarity	NPD4749	Approved
0.7806	Intermediate Similarity	NPD4965	Approved
0.7806	Intermediate Similarity	NPD4966	Approved
0.7806	Intermediate Similarity	NPD4967	Phase 2
0.7792	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD5844	Phase 1
0.7761	Intermediate Similarity	NPD1548	Phase 1
0.7755	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD6674	Discontinued
0.7727	Intermediate Similarity	NPD1934	Approved
0.7702	Intermediate Similarity	NPD7228	Approved
0.7681	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD2801	Approved
0.7676	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD3021	Approved
0.7615	Intermediate Similarity	NPD3022	Approved
0.761	Intermediate Similarity	NPD7199	Phase 2
0.7586	Intermediate Similarity	NPD4097	Suspended
0.7564	Intermediate Similarity	NPD1465	Phase 2
0.7532	Intermediate Similarity	NPD4005	Discontinued
0.7518	Intermediate Similarity	NPD4626	Approved
0.7516	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3540	Phase 1
0.7469	Intermediate Similarity	NPD6166	Phase 2
0.7469	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD3882	Suspended
0.7468	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD2861	Phase 2
0.7434	Intermediate Similarity	NPD1511	Approved
0.7432	Intermediate Similarity	NPD3539	Phase 1
0.7421	Intermediate Similarity	NPD4055	Discovery
0.741	Intermediate Similarity	NPD3705	Approved
0.7391	Intermediate Similarity	NPD6959	Discontinued
0.7383	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD8054	Approved
0.7381	Intermediate Similarity	NPD8053	Approved
0.7376	Intermediate Similarity	NPD8651	Approved
0.7376	Intermediate Similarity	NPD6696	Suspended
0.7355	Intermediate Similarity	NPD1653	Approved
0.7348	Intermediate Similarity	NPD4750	Phase 3
0.7338	Intermediate Similarity	NPD1512	Approved
0.7338	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1558	Phase 1
0.7328	Intermediate Similarity	NPD2342	Discontinued
0.7319	Intermediate Similarity	NPD1651	Approved
0.7315	Intermediate Similarity	NPD6100	Approved
0.7315	Intermediate Similarity	NPD6099	Approved
0.7303	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD5735	Approved
0.7279	Intermediate Similarity	NPD3657	Discovery
0.7278	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4624	Approved
0.7273	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD4380	Phase 2
0.7255	Intermediate Similarity	NPD7124	Phase 2
0.7254	Intermediate Similarity	NPD1283	Approved
0.7237	Intermediate Similarity	NPD3750	Approved
0.7233	Intermediate Similarity	NPD7819	Suspended
0.7209	Intermediate Similarity	NPD846	Approved
0.7209	Intermediate Similarity	NPD940	Approved
0.7208	Intermediate Similarity	NPD4357	Discontinued
0.7208	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7041	Phase 2
0.7208	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD3094	Phase 2
0.7202	Intermediate Similarity	NPD7240	Approved
0.7194	Intermediate Similarity	NPD5691	Approved
0.7192	Intermediate Similarity	NPD5110	Phase 2
0.7192	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD5111	Phase 2
0.7192	Intermediate Similarity	NPD5109	Approved
0.7188	Intermediate Similarity	NPD3817	Phase 2
0.7186	Intermediate Similarity	NPD7074	Phase 3
0.7185	Intermediate Similarity	NPD7635	Approved
0.7183	Intermediate Similarity	NPD1669	Approved
0.7179	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD5536	Phase 2
0.7169	Intermediate Similarity	NPD3818	Discontinued
0.7163	Intermediate Similarity	NPD3092	Approved
0.7163	Intermediate Similarity	NPD422	Phase 1
0.7161	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD7447	Phase 1
0.7152	Intermediate Similarity	NPD5762	Approved
0.7152	Intermediate Similarity	NPD5763	Approved
0.7143	Intermediate Similarity	NPD7768	Phase 2
0.7134	Intermediate Similarity	NPD7229	Phase 3
0.7133	Intermediate Similarity	NPD1510	Phase 2
0.7132	Intermediate Similarity	NPD1242	Phase 1
0.7126	Intermediate Similarity	NPD7054	Approved
0.7124	Intermediate Similarity	NPD3892	Phase 2
0.7124	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD7095	Approved
0.7117	Intermediate Similarity	NPD5494	Approved
0.7114	Intermediate Similarity	NPD1607	Approved
0.711	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5089	Approved
0.7107	Intermediate Similarity	NPD5090	Approved
0.7105	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7075	Discontinued
0.7097	Intermediate Similarity	NPD7212	Phase 2
0.7097	Intermediate Similarity	NPD7213	Phase 3
0.7095	Intermediate Similarity	NPD1240	Approved
0.7086	Intermediate Similarity	NPD2935	Discontinued
0.7083	Intermediate Similarity	NPD7472	Approved
0.7081	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD5241	Discontinued
0.7067	Intermediate Similarity	NPD6111	Discontinued
0.7067	Intermediate Similarity	NPD4538	Approved
0.7067	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD4536	Approved
0.7063	Intermediate Similarity	NPD5327	Phase 3
0.7059	Intermediate Similarity	NPD3060	Approved
0.7059	Intermediate Similarity	NPD5177	Phase 3
0.7052	Intermediate Similarity	NPD7906	Approved
0.7051	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2532	Approved
0.7051	Intermediate Similarity	NPD2534	Approved
0.7051	Intermediate Similarity	NPD2533	Approved
0.7051	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD27	Approved
0.7048	Intermediate Similarity	NPD2489	Approved
0.7047	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD5124	Phase 1
0.7044	Intermediate Similarity	NPD4678	Approved
0.7044	Intermediate Similarity	NPD4675	Approved
0.7042	Intermediate Similarity	NPD1611	Approved
0.7042	Intermediate Similarity	NPD1281	Approved
0.7039	Intermediate Similarity	NPD7266	Discontinued
0.7035	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD6584	Phase 3
0.703	Intermediate Similarity	NPD3051	Approved
0.7029	Intermediate Similarity	NPD7157	Approved
0.7029	Intermediate Similarity	NPD709	Approved
0.7029	Intermediate Similarity	NPD6671	Approved
0.7027	Intermediate Similarity	NPD2674	Phase 3
0.702	Intermediate Similarity	NPD4108	Discontinued
0.702	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD4577	Approved
0.7018	Intermediate Similarity	NPD4578	Approved
0.7015	Intermediate Similarity	NPD2684	Approved
0.7013	Intermediate Similarity	NPD6331	Phase 2
0.7013	Intermediate Similarity	NPD7003	Approved
0.7007	Intermediate Similarity	NPD1398	Phase 1
0.7	Intermediate Similarity	NPD6559	Discontinued
0.7	Intermediate Similarity	NPD3091	Approved
0.6994	Remote Similarity	NPD4663	Approved
0.6988	Remote Similarity	NPD2969	Approved
0.6988	Remote Similarity	NPD2970	Approved
0.6987	Remote Similarity	NPD7390	Discontinued
0.6981	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.698	Remote Similarity	NPD943	Approved
0.698	Remote Similarity	NPD2238	Phase 2
0.698	Remote Similarity	NPD4140	Approved
0.6978	Remote Similarity	NPD7340	Approved
0.6974	Remote Similarity	NPD2438	Suspended
0.6968	Remote Similarity	NPD2219	Phase 1
0.6968	Remote Similarity	NPD2677	Approved
0.6968	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD8251	Approved
0.6964	Remote Similarity	NPD8099	Discontinued
0.6964	Remote Similarity	NPD8252	Approved
0.6963	Remote Similarity	NPD5451	Approved
0.6959	Remote Similarity	NPD6798	Discontinued
0.6959	Remote Similarity	NPD7549	Discontinued
0.6957	Remote Similarity	NPD6801	Discontinued
0.695	Remote Similarity	NPD1357	Approved
0.6943	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6797	Phase 2
0.6941	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD7843	Approved
0.6933	Remote Similarity	NPD6788	Approved
0.6933	Remote Similarity	NPD4581	Clinical (unspecified phase)

Structure

CID241241 OpenBabel06191716042D 21 23 0 0 0 0 0 0 0 0999 V2000 0.8660 -2.5000 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 -4.3301 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 -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 -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 -0.0000 -1.0000 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 -0.0000 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 -1.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 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 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11358117
ChEMBL	CHEMBL444939
ZINC

Physicochemical Properties

Molecular Weight:	286.12
ALogP:	-0.2574
MLogP:	2.89
XLogP:	2.153
# Rotatable Bonds:	7
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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