NPASS Natural Product

Natural Product: NPC45296

Natural Product ID:	NPC45296
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H32O
Standard InCHIKey:	WJSZZAMAQPVPRJ-SCNSOLTMSA-N
Standard InCHI:	InChI=1S/C20H32O/c1-13-11-20-12-14(13)6-7-15(20)19(4)9-5-8-18(2,3)16(19)10-17(20)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17-,19+,20+/m1/s1
Canonical SMILES:	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@H]2O)C(C)(C)CCC1)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
NPO20739	Jungermannia hyalina	Species	Jungermanniaceae	Eukaryota		Guangxi Zhuang Autonomous Region, China		PMID[25856683]

Biological Activity

Activity Type	# Activity
IC50	14

Activity Type	# Activity
Cell Line	6
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	50000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	50000	nM	14611839
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	50000	nM	23252603
NPT2	Others	Unspecified		IC50	>	50000	nM	18672931
NPT2	Others	Unspecified		IC50	>	50000	nM	12699389
NPT2	Others	Unspecified		IC50	>	50000	nM	10.6019/CHEMBL1201861
NPT90	Cell Line	DU-145	Homo sapiens	IC50	>	50000	nM	19453174
NPT2	Others	Unspecified		IC50	>	50000	nM	23368996
NPT2	Others	Unspecified		IC50	>	50000	nM	19459645
NPT2	Others	Unspecified		IC50	>	50000	nM	18227183
NPT2410	Cell Line	NCI-H1299	Homo sapiens	IC50	>	50000	nM	19457674
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	>	50000	nM	18183025
NPT2	Others	Unspecified		IC50	>	50000	nM	15214779
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	50000	nM	11975483

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 NPC45296 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	87
0.1-0.2	1219
0.2-0.3	5353
0.3-0.4	12076
0.4-0.5	4519
0.5-0.6	3690
0.6-0.7	2668
0.7-0.8	941
0.8-0.85	204
0.85-0.9	71
0.9-0.95	50
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.9848	High Similarity	NPC111234
0.9559	High Similarity	NPC5046
0.9559	High Similarity	NPC192638
0.9559	High Similarity	NPC472503
0.9559	High Similarity	NPC49168
0.9559	High Similarity	NPC308440
0.9559	High Similarity	NPC254509
0.9559	High Similarity	NPC25511
0.9559	High Similarity	NPC62657
0.9559	High Similarity	NPC196358
0.9559	High Similarity	NPC145552
0.942	High Similarity	NPC185536
0.942	High Similarity	NPC200243
0.942	High Similarity	NPC104387
0.942	High Similarity	NPC230704
0.942	High Similarity	NPC212879
0.942	High Similarity	NPC178383
0.942	High Similarity	NPC70982
0.942	High Similarity	NPC240235
0.942	High Similarity	NPC3403
0.942	High Similarity	NPC231256
0.9412	High Similarity	NPC195489
0.9286	High Similarity	NPC91573
0.9286	High Similarity	NPC93662
0.9286	High Similarity	NPC14112
0.9286	High Similarity	NPC237460
0.9286	High Similarity	NPC78067
0.9286	High Similarity	NPC278091
0.9286	High Similarity	NPC86305
0.9231	High Similarity	NPC27243
0.9231	High Similarity	NPC476737
0.9155	High Similarity	NPC248830
0.9155	High Similarity	NPC307336
0.9155	High Similarity	NPC119355
0.9155	High Similarity	NPC202540
0.9155	High Similarity	NPC260301
0.9155	High Similarity	NPC138502
0.9155	High Similarity	NPC331618
0.9155	High Similarity	NPC212241
0.9155	High Similarity	NPC257191
0.9028	High Similarity	NPC167037
0.9028	High Similarity	NPC85346
0.9028	High Similarity	NPC301707
0.9028	High Similarity	NPC472501
0.9028	High Similarity	NPC65897
0.9028	High Similarity	NPC302041
0.9028	High Similarity	NPC472499
0.9028	High Similarity	NPC472500
0.9028	High Similarity	NPC285761
0.9028	High Similarity	NPC42853
0.9028	High Similarity	NPC477817
0.9028	High Similarity	NPC244385
0.9028	High Similarity	NPC477819
0.9028	High Similarity	NPC31828
0.9028	High Similarity	NPC138621
0.9028	High Similarity	NPC472342
0.9028	High Similarity	NPC102708
0.9028	High Similarity	NPC6978
0.9014	High Similarity	NPC38141
0.9014	High Similarity	NPC189883
0.9	High Similarity	NPC476736
0.8986	High Similarity	NPC301226
0.8986	High Similarity	NPC164045
0.8904	High Similarity	NPC80297
0.8904	High Similarity	NPC116119
0.8904	High Similarity	NPC475727
0.8904	High Similarity	NPC80530
0.8904	High Similarity	NPC49599
0.8904	High Similarity	NPC273410
0.8904	High Similarity	NPC49627
0.8904	High Similarity	NPC24504
0.8904	High Similarity	NPC476316
0.8904	High Similarity	NPC472742
0.8873	High Similarity	NPC141071
0.8873	High Similarity	NPC257347
0.8873	High Similarity	NPC322353
0.8873	High Similarity	NPC118508
0.8873	High Similarity	NPC121744
0.8873	High Similarity	NPC103822
0.8873	High Similarity	NPC471723
0.8857	High Similarity	NPC472506
0.8857	High Similarity	NPC211009
0.8784	High Similarity	NPC13554
0.8784	High Similarity	NPC236237
0.8784	High Similarity	NPC475679
0.8784	High Similarity	NPC322313
0.8784	High Similarity	NPC71535
0.8784	High Similarity	NPC78545
0.8784	High Similarity	NPC47149
0.8784	High Similarity	NPC102253
0.8767	High Similarity	NPC475
0.8767	High Similarity	NPC312328
0.8767	High Similarity	NPC472502
0.875	High Similarity	NPC240604
0.875	High Similarity	NPC73875
0.875	High Similarity	NPC134330
0.875	High Similarity	NPC129165
0.875	High Similarity	NPC300324
0.875	High Similarity	NPC46160
0.875	High Similarity	NPC202642
0.8732	High Similarity	NPC100334
0.8696	High Similarity	NPC210323
0.8667	High Similarity	NPC157655
0.8649	High Similarity	NPC5604
0.8649	High Similarity	NPC1319
0.863	High Similarity	NPC214570
0.8611	High Similarity	NPC134847
0.8611	High Similarity	NPC22105
0.8611	High Similarity	NPC144075
0.8611	High Similarity	NPC136188
0.8611	High Similarity	NPC285893
0.8611	High Similarity	NPC28657
0.8611	High Similarity	NPC162742
0.8611	High Similarity	NPC230301
0.8611	High Similarity	NPC304309
0.8611	High Similarity	NPC288035
0.8592	High Similarity	NPC182717
0.8592	High Similarity	NPC201373
0.8553	High Similarity	NPC472504
0.8553	High Similarity	NPC477599
0.8553	High Similarity	NPC218616
0.8553	High Similarity	NPC296701
0.8551	High Similarity	NPC2648
0.8533	High Similarity	NPC236112
0.8533	High Similarity	NPC206735
0.8529	High Similarity	NPC473929
0.8514	High Similarity	NPC205455
0.8514	High Similarity	NPC186191
0.8514	High Similarity	NPC275910
0.8507	High Similarity	NPC101128
0.8507	High Similarity	NPC144650
0.8507	High Similarity	NPC68656
0.8493	Intermediate Similarity	NPC122418
0.8493	Intermediate Similarity	NPC265328
0.8493	Intermediate Similarity	NPC120098
0.8493	Intermediate Similarity	NPC290598
0.8493	Intermediate Similarity	NPC113733
0.8493	Intermediate Similarity	NPC30590
0.8493	Intermediate Similarity	NPC321381
0.8493	Intermediate Similarity	NPC27765
0.8493	Intermediate Similarity	NPC321016
0.8493	Intermediate Similarity	NPC470362
0.8493	Intermediate Similarity	NPC107059
0.8485	Intermediate Similarity	NPC218585
0.8485	Intermediate Similarity	NPC71460
0.8485	Intermediate Similarity	NPC148174
0.8472	Intermediate Similarity	NPC469534
0.8472	Intermediate Similarity	NPC469593
0.8472	Intermediate Similarity	NPC469533
0.8451	Intermediate Similarity	NPC167706
0.8442	Intermediate Similarity	NPC211135
0.8442	Intermediate Similarity	NPC216420
0.8442	Intermediate Similarity	NPC113978
0.8442	Intermediate Similarity	NPC470929
0.8442	Intermediate Similarity	NPC232023
0.8442	Intermediate Similarity	NPC472743
0.8442	Intermediate Similarity	NPC110778
0.8442	Intermediate Similarity	NPC207013
0.8442	Intermediate Similarity	NPC475726
0.8442	Intermediate Similarity	NPC5280
0.8442	Intermediate Similarity	NPC85095
0.8442	Intermediate Similarity	NPC246956
0.8442	Intermediate Similarity	NPC477818
0.8421	Intermediate Similarity	NPC474531
0.8406	Intermediate Similarity	NPC253303
0.8406	Intermediate Similarity	NPC139207
0.8406	Intermediate Similarity	NPC185874
0.8406	Intermediate Similarity	NPC269077
0.84	Intermediate Similarity	NPC30986
0.84	Intermediate Similarity	NPC472463
0.84	Intermediate Similarity	NPC209430
0.8382	Intermediate Similarity	NPC282619
0.8382	Intermediate Similarity	NPC41577
0.8382	Intermediate Similarity	NPC172613
0.8382	Intermediate Similarity	NPC2728
0.8382	Intermediate Similarity	NPC474380
0.8382	Intermediate Similarity	NPC473276
0.8382	Intermediate Similarity	NPC60837
0.8382	Intermediate Similarity	NPC11555
0.8382	Intermediate Similarity	NPC208198
0.8378	Intermediate Similarity	NPC157996
0.8378	Intermediate Similarity	NPC40394
0.8378	Intermediate Similarity	NPC155986
0.8378	Intermediate Similarity	NPC34019
0.8378	Intermediate Similarity	NPC34177
0.8378	Intermediate Similarity	NPC318495
0.8378	Intermediate Similarity	NPC470711
0.8378	Intermediate Similarity	NPC470758
0.8378	Intermediate Similarity	NPC198968
0.8378	Intermediate Similarity	NPC472805
0.8378	Intermediate Similarity	NPC101475
0.8378	Intermediate Similarity	NPC90979
0.8358	Intermediate Similarity	NPC114891
0.8356	Intermediate Similarity	NPC138374
0.8356	Intermediate Similarity	NPC34700
0.8333	Intermediate Similarity	NPC299963
0.8333	Intermediate Similarity	NPC256567
0.8333	Intermediate Similarity	NPC86238
0.8333	Intermediate Similarity	NPC264665
0.8333	Intermediate Similarity	NPC475745

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC45296 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	128
0.1-0.2	1983
0.2-0.3	4327
0.3-0.4	1952
0.4-0.5	377
0.5-0.6	183
0.6-0.7	155
0.7-0.8	50
0.8-0.85	3
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8784	High Similarity	NPD7525	Registered
0.8611	High Similarity	NPD7339	Approved
0.8611	High Similarity	NPD6942	Approved
0.8228	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.8158	Intermediate Similarity	NPD7645	Phase 2
0.8	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD6924	Approved
0.7733	Intermediate Similarity	NPD6926	Approved
0.7703	Intermediate Similarity	NPD7151	Approved
0.7703	Intermediate Similarity	NPD4243	Approved
0.7703	Intermediate Similarity	NPD7150	Approved
0.7703	Intermediate Similarity	NPD7152	Approved
0.7671	Intermediate Similarity	NPD6922	Approved
0.7671	Intermediate Similarity	NPD6923	Approved
0.7654	Intermediate Similarity	NPD4786	Approved
0.7619	Intermediate Similarity	NPD5328	Approved
0.7568	Intermediate Similarity	NPD7143	Approved
0.7568	Intermediate Similarity	NPD4787	Phase 1
0.7568	Intermediate Similarity	NPD7144	Approved
0.7532	Intermediate Similarity	NPD6933	Approved
0.7531	Intermediate Similarity	NPD4788	Approved
0.75	Intermediate Similarity	NPD4785	Approved
0.75	Intermediate Similarity	NPD4784	Approved
0.747	Intermediate Similarity	NPD3618	Phase 1
0.7467	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD8034	Phase 2
0.7442	Intermediate Similarity	NPD6079	Approved
0.7442	Intermediate Similarity	NPD8035	Phase 2
0.7407	Intermediate Similarity	NPD3667	Approved
0.7375	Intermediate Similarity	NPD4748	Discontinued
0.7308	Intermediate Similarity	NPD6117	Approved
0.7273	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD6929	Approved
0.7215	Intermediate Similarity	NPD6116	Phase 1
0.72	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD5275	Approved
0.7179	Intermediate Similarity	NPD4190	Phase 3
0.7176	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6931	Approved
0.716	Intermediate Similarity	NPD7509	Discontinued
0.716	Intermediate Similarity	NPD6930	Phase 2
0.7159	Intermediate Similarity	NPD4202	Approved
0.7125	Intermediate Similarity	NPD6697	Approved
0.7125	Intermediate Similarity	NPD6115	Approved
0.7125	Intermediate Similarity	NPD6114	Approved
0.7125	Intermediate Similarity	NPD6118	Approved
0.7045	Intermediate Similarity	NPD7515	Phase 2
0.7024	Intermediate Similarity	NPD3666	Approved
0.7024	Intermediate Similarity	NPD3133	Approved
0.7024	Intermediate Similarity	NPD3665	Phase 1
0.7	Intermediate Similarity	NPD6932	Approved
0.7	Intermediate Similarity	NPD5776	Phase 2
0.7	Intermediate Similarity	NPD6925	Approved
0.6962	Remote Similarity	NPD3703	Phase 2
0.6957	Remote Similarity	NPD7638	Approved
0.6923	Remote Similarity	NPD5221	Approved
0.6923	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4697	Phase 3
0.6923	Remote Similarity	NPD5222	Approved
0.6914	Remote Similarity	NPD7145	Approved
0.6905	Remote Similarity	NPD6695	Phase 3
0.6883	Remote Similarity	NPD4244	Approved
0.6883	Remote Similarity	NPD4245	Approved
0.6883	Remote Similarity	NPD4789	Approved
0.6882	Remote Similarity	NPD7639	Approved
0.6882	Remote Similarity	NPD7640	Approved
0.6848	Remote Similarity	NPD5173	Approved
0.6848	Remote Similarity	NPD4755	Approved
0.6842	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5360	Phase 3
0.6829	Remote Similarity	NPD4195	Approved
0.6829	Remote Similarity	NPD6683	Phase 2
0.6824	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD6399	Phase 3
0.6753	Remote Similarity	NPD3698	Phase 2
0.675	Remote Similarity	NPD8264	Approved
0.6747	Remote Similarity	NPD6928	Phase 2
0.6747	Remote Similarity	NPD7514	Phase 3
0.6744	Remote Similarity	NPD6893	Approved
0.6707	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD7748	Approved
0.6702	Remote Similarity	NPD5286	Approved
0.6702	Remote Similarity	NPD5285	Approved
0.6702	Remote Similarity	NPD4700	Approved
0.6702	Remote Similarity	NPD4696	Approved
0.6667	Remote Similarity	NPD5279	Phase 3
0.6667	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6902	Approved
0.6632	Remote Similarity	NPD5223	Approved
0.6629	Remote Similarity	NPD4753	Phase 2
0.6628	Remote Similarity	NPD3668	Phase 3
0.6615	Remote Similarity	NPD385	Approved
0.6615	Remote Similarity	NPD384	Approved
0.6596	Remote Similarity	NPD5290	Discontinued
0.6591	Remote Similarity	NPD7750	Discontinued
0.6591	Remote Similarity	NPD7524	Approved
0.6588	Remote Similarity	NPD4221	Approved
0.6588	Remote Similarity	NPD4223	Phase 3
0.6562	Remote Similarity	NPD5211	Phase 2
0.6562	Remote Similarity	NPD5224	Approved
0.6562	Remote Similarity	NPD4633	Approved
0.6562	Remote Similarity	NPD5225	Approved
0.6562	Remote Similarity	NPD5226	Approved
0.6552	Remote Similarity	NPD5329	Approved
0.6548	Remote Similarity	NPD7332	Phase 2
0.6531	Remote Similarity	NPD6402	Approved
0.6531	Remote Similarity	NPD5739	Approved
0.6531	Remote Similarity	NPD7128	Approved
0.6531	Remote Similarity	NPD6675	Approved
0.6506	Remote Similarity	NPD3671	Phase 1
0.6495	Remote Similarity	NPD5174	Approved
0.6495	Remote Similarity	NPD4754	Approved
0.6495	Remote Similarity	NPD5175	Approved
0.6489	Remote Similarity	NPD7902	Approved
0.6471	Remote Similarity	NPD6898	Phase 1
0.6437	Remote Similarity	NPD4197	Approved
0.6429	Remote Similarity	NPD5141	Approved
0.641	Remote Similarity	NPD6705	Phase 1
0.64	Remote Similarity	NPD6881	Approved
0.64	Remote Similarity	NPD6899	Approved
0.64	Remote Similarity	NPD7320	Approved
0.6392	Remote Similarity	NPD7632	Discontinued
0.6375	Remote Similarity	NPD4758	Discontinued
0.6364	Remote Similarity	NPD4767	Approved
0.6364	Remote Similarity	NPD4224	Phase 2
0.6364	Remote Similarity	NPD4768	Approved
0.6337	Remote Similarity	NPD6373	Approved
0.6337	Remote Similarity	NPD6372	Approved
0.6333	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD6084	Phase 2
0.6316	Remote Similarity	NPD6083	Phase 2
0.631	Remote Similarity	NPD3617	Approved
0.6304	Remote Similarity	NPD7087	Discontinued
0.63	Remote Similarity	NPD5701	Approved
0.63	Remote Similarity	NPD5697	Approved
0.6292	Remote Similarity	NPD7146	Approved
0.6292	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD6409	Approved
0.6292	Remote Similarity	NPD4693	Phase 3
0.6292	Remote Similarity	NPD7334	Approved
0.6292	Remote Similarity	NPD4688	Approved
0.6292	Remote Similarity	NPD5330	Approved
0.6292	Remote Similarity	NPD4138	Approved
0.6292	Remote Similarity	NPD6684	Approved
0.6292	Remote Similarity	NPD7521	Approved
0.6292	Remote Similarity	NPD5205	Approved
0.6292	Remote Similarity	NPD4689	Approved
0.6292	Remote Similarity	NPD4690	Approved
0.6277	Remote Similarity	NPD4629	Approved
0.6277	Remote Similarity	NPD5210	Approved
0.6275	Remote Similarity	NPD7102	Approved
0.6275	Remote Similarity	NPD7290	Approved
0.6275	Remote Similarity	NPD6883	Approved
0.6264	Remote Similarity	NPD6051	Approved
0.6238	Remote Similarity	NPD6011	Approved
0.6238	Remote Similarity	NPD4729	Approved
0.6238	Remote Similarity	NPD5128	Approved
0.6238	Remote Similarity	NPD4730	Approved
0.6238	Remote Similarity	NPD5168	Approved
0.6214	Remote Similarity	NPD6649	Approved
0.6214	Remote Similarity	NPD6869	Approved
0.6214	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD6847	Approved
0.6214	Remote Similarity	NPD6650	Approved
0.6214	Remote Similarity	NPD6617	Approved
0.6214	Remote Similarity	NPD8130	Phase 1
0.6196	Remote Similarity	NPD6701	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD6700	Approved
0.6176	Remote Similarity	NPD6013	Approved
0.6176	Remote Similarity	NPD6014	Approved
0.6176	Remote Similarity	NPD6012	Approved
0.6173	Remote Similarity	NPD6081	Approved
0.617	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.617	Remote Similarity	NPD7900	Approved
0.6154	Remote Similarity	NPD6903	Approved
0.6154	Remote Similarity	NPD8297	Approved
0.6154	Remote Similarity	NPD4722	Approved
0.6154	Remote Similarity	NPD5737	Approved
0.6154	Remote Similarity	NPD6672	Approved
0.6154	Remote Similarity	NPD4723	Approved
0.6154	Remote Similarity	NPD6882	Approved
0.6129	Remote Similarity	NPD6702	Approved
0.6129	Remote Similarity	NPD6703	Approved
0.6122	Remote Similarity	NPD4159	Approved
0.6118	Remote Similarity	NPD5364	Discontinued
0.6117	Remote Similarity	NPD5249	Phase 3
0.6117	Remote Similarity	NPD5169	Approved
0.6117	Remote Similarity	NPD5247	Approved
0.6117	Remote Similarity	NPD4634	Approved
0.6117	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD5248	Approved
0.6117	Remote Similarity	NPD5250	Approved
0.6117	Remote Similarity	NPD5251	Approved
0.6117	Remote Similarity	NPD5135	Approved
0.6111	Remote Similarity	NPD5690	Phase 2
0.6111	Remote Similarity	NPD4694	Approved
0.6111	Remote Similarity	NPD5280	Approved

Structure

NPC45296 OpenBabel07101718222D 21 24 0 0 1 0 0 0 0 0999 V2000 -1.4576 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 -0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2472 -0.7201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6236 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8709 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.0801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6236 1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 6 1 6 0 0 0 15 19 1 6 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 19 4 1 6 0 0 0 20 11 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3426521
ZINC

Physicochemical Properties

Molecular Weight:	288.25
ALogP:	1.6309
MLogP:	3.55
XLogP:	6.616
# Rotatable Bonds:	4
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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