NPASS Natural Product

Natural Product: NPC213538

Natural Product ID:	NPC213538
Common Name:	Solanesol
IUPAC Name:	(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
Synonyms:	Solanesol
Molecular Formula:	C45H74O
Standard InCHIKey:	AFPLNGZPBSKHHQ-MEGGAXOGSA-N
Standard InCHI:	InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
Canonical SMILES:	OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)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
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota				PMID[25518943]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
GI50	59
Others	2
Potency	1

Activity Type	# Activity
Cell Line	59
Individual Protein	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	=	3981.1	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		77446.18	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		87700.08	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-1.74	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-14.39	%	23062825

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 NPC213538 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	44
0.1-0.2	3394
0.2-0.3	15679
0.3-0.4	7746
0.4-0.5	3069
0.5-0.6	705
0.6-0.7	184
0.7-0.8	54
0.8-0.85	4
0.85-0.9	2
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC256766
0.9744	High Similarity	NPC269823
0.9268	High Similarity	NPC116934
0.9231	High Similarity	NPC255042
0.9231	High Similarity	NPC29091
0.9231	High Similarity	NPC103213
0.9231	High Similarity	NPC182840
0.9048	High Similarity	NPC138935
0.8837	High Similarity	NPC160628
0.8837	High Similarity	NPC140501
0.8293	Intermediate Similarity	NPC15934
0.8085	Intermediate Similarity	NPC26960
0.8085	Intermediate Similarity	NPC474460
0.8085	Intermediate Similarity	NPC182102
0.7917	Intermediate Similarity	NPC473672
0.7917	Intermediate Similarity	NPC474495
0.7872	Intermediate Similarity	NPC267110
0.775	Intermediate Similarity	NPC58957
0.7727	Intermediate Similarity	NPC304151
0.7727	Intermediate Similarity	NPC206906
0.7609	Intermediate Similarity	NPC269074
0.76	Intermediate Similarity	NPC474496
0.75	Intermediate Similarity	NPC250734
0.7447	Intermediate Similarity	NPC180575
0.7447	Intermediate Similarity	NPC308331
0.7347	Intermediate Similarity	NPC474642
0.7347	Intermediate Similarity	NPC473913
0.7347	Intermediate Similarity	NPC249670
0.7308	Intermediate Similarity	NPC329686
0.7292	Intermediate Similarity	NPC318549
0.7209	Intermediate Similarity	NPC34873
0.7209	Intermediate Similarity	NPC40434
0.72	Intermediate Similarity	NPC197272
0.72	Intermediate Similarity	NPC89824
0.72	Intermediate Similarity	NPC165447
0.72	Intermediate Similarity	NPC9273
0.72	Intermediate Similarity	NPC477723
0.72	Intermediate Similarity	NPC170776
0.72	Intermediate Similarity	NPC244038
0.72	Intermediate Similarity	NPC294278
0.72	Intermediate Similarity	NPC475477
0.72	Intermediate Similarity	NPC224148
0.72	Intermediate Similarity	NPC76198
0.72	Intermediate Similarity	NPC329608
0.72	Intermediate Similarity	NPC256656
0.72	Intermediate Similarity	NPC471959
0.7179	Intermediate Similarity	NPC242117
0.7143	Intermediate Similarity	NPC85079
0.7143	Intermediate Similarity	NPC31194
0.7143	Intermediate Similarity	NPC153538
0.7143	Intermediate Similarity	NPC248884
0.7083	Intermediate Similarity	NPC35141
0.7083	Intermediate Similarity	NPC55063
0.7083	Intermediate Similarity	NPC19834
0.7083	Intermediate Similarity	NPC124183
0.7059	Intermediate Similarity	NPC35756
0.7037	Intermediate Similarity	NPC11130
0.7037	Intermediate Similarity	NPC268185
0.7037	Intermediate Similarity	NPC129150
0.7021	Intermediate Similarity	NPC101616
0.7021	Intermediate Similarity	NPC6963
0.7021	Intermediate Similarity	NPC304079
0.7	Intermediate Similarity	NPC291437
0.7	Intermediate Similarity	NPC477727
0.7	Intermediate Similarity	NPC471281
0.7	Intermediate Similarity	NPC199286
0.7	Intermediate Similarity	NPC328784
0.7	Intermediate Similarity	NPC72699
0.6981	Remote Similarity	NPC474644
0.6957	Remote Similarity	NPC51758
0.6957	Remote Similarity	NPC209279
0.6957	Remote Similarity	NPC88079
0.6957	Remote Similarity	NPC180871
0.6957	Remote Similarity	NPC68889
0.6957	Remote Similarity	NPC108494
0.6957	Remote Similarity	NPC67761
0.6957	Remote Similarity	NPC194586
0.6923	Remote Similarity	NPC115959
0.6923	Remote Similarity	NPC217188
0.6923	Remote Similarity	NPC123965
0.6909	Remote Similarity	NPC181872
0.6909	Remote Similarity	NPC223679
0.6909	Remote Similarity	NPC226848
0.6889	Remote Similarity	NPC329762
0.6889	Remote Similarity	NPC103236
0.6889	Remote Similarity	NPC56917
0.6889	Remote Similarity	NPC27444
0.6875	Remote Similarity	NPC221379
0.6875	Remote Similarity	NPC24824
0.6875	Remote Similarity	NPC76976
0.6875	Remote Similarity	NPC165651
0.6875	Remote Similarity	NPC210560
0.6863	Remote Similarity	NPC59408
0.6863	Remote Similarity	NPC151782
0.6863	Remote Similarity	NPC55383
0.6863	Remote Similarity	NPC93639
0.6863	Remote Similarity	NPC71053
0.6852	Remote Similarity	NPC55412
0.6852	Remote Similarity	NPC473865
0.6852	Remote Similarity	NPC474643
0.6852	Remote Similarity	NPC249645
0.68	Remote Similarity	NPC125122
0.68	Remote Similarity	NPC471275
0.68	Remote Similarity	NPC471280
0.68	Remote Similarity	NPC471276
0.6792	Remote Similarity	NPC473532
0.6792	Remote Similarity	NPC48058
0.6792	Remote Similarity	NPC189677
0.6786	Remote Similarity	NPC475931
0.6786	Remote Similarity	NPC122239
0.6735	Remote Similarity	NPC197467
0.6731	Remote Similarity	NPC142092
0.6731	Remote Similarity	NPC208638
0.6727	Remote Similarity	NPC249850
0.6727	Remote Similarity	NPC294938
0.6727	Remote Similarity	NPC293437
0.6727	Remote Similarity	NPC135863
0.6667	Remote Similarity	NPC152668
0.6667	Remote Similarity	NPC473735
0.6667	Remote Similarity	NPC251666
0.6667	Remote Similarity	NPC130209
0.6667	Remote Similarity	NPC173592
0.6667	Remote Similarity	NPC473910
0.6667	Remote Similarity	NPC298299
0.6667	Remote Similarity	NPC148163
0.6667	Remote Similarity	NPC473725
0.6667	Remote Similarity	NPC12907
0.6667	Remote Similarity	NPC108195
0.6667	Remote Similarity	NPC288381
0.6667	Remote Similarity	NPC473896
0.6667	Remote Similarity	NPC305759
0.6667	Remote Similarity	NPC471081
0.6667	Remote Similarity	NPC225974
0.6667	Remote Similarity	NPC475071
0.6667	Remote Similarity	NPC99088
0.6667	Remote Similarity	NPC473721
0.6667	Remote Similarity	NPC475353
0.6667	Remote Similarity	NPC148216
0.6667	Remote Similarity	NPC130807
0.6667	Remote Similarity	NPC20934
0.6667	Remote Similarity	NPC232247
0.6607	Remote Similarity	NPC254095
0.6607	Remote Similarity	NPC21946
0.6604	Remote Similarity	NPC61177
0.6596	Remote Similarity	NPC149668
0.6585	Remote Similarity	NPC471327
0.6552	Remote Similarity	NPC29468
0.6545	Remote Similarity	NPC470966
0.6545	Remote Similarity	NPC477661
0.6545	Remote Similarity	NPC471960
0.6545	Remote Similarity	NPC470968
0.6545	Remote Similarity	NPC48891
0.6545	Remote Similarity	NPC470969
0.6545	Remote Similarity	NPC311648
0.6545	Remote Similarity	NPC161838
0.6545	Remote Similarity	NPC473847
0.6545	Remote Similarity	NPC475384
0.6545	Remote Similarity	NPC470964
0.6545	Remote Similarity	NPC470967
0.6538	Remote Similarity	NPC129263
0.6531	Remote Similarity	NPC47946
0.6531	Remote Similarity	NPC276825
0.6531	Remote Similarity	NPC26600
0.6522	Remote Similarity	NPC18205
0.6522	Remote Similarity	NPC12319
0.6491	Remote Similarity	NPC82465
0.6481	Remote Similarity	NPC110732
0.6481	Remote Similarity	NPC49059
0.6481	Remote Similarity	NPC256209
0.6471	Remote Similarity	NPC62755
0.6458	Remote Similarity	NPC252978
0.6444	Remote Similarity	NPC180840
0.6429	Remote Similarity	NPC470970
0.6429	Remote Similarity	NPC63121
0.6429	Remote Similarity	NPC594
0.6429	Remote Similarity	NPC197356
0.6429	Remote Similarity	NPC48968
0.6429	Remote Similarity	NPC71755
0.64	Remote Similarity	NPC128280
0.6383	Remote Similarity	NPC188596
0.6364	Remote Similarity	NPC79544
0.6364	Remote Similarity	NPC227135
0.6364	Remote Similarity	NPC470963
0.6364	Remote Similarity	NPC146551
0.6364	Remote Similarity	NPC281590
0.6364	Remote Similarity	NPC477725
0.6364	Remote Similarity	NPC477726
0.6364	Remote Similarity	NPC474513
0.6316	Remote Similarity	NPC155025
0.6296	Remote Similarity	NPC34577
0.6279	Remote Similarity	NPC81989
0.6271	Remote Similarity	NPC55376
0.625	Remote Similarity	NPC138325
0.625	Remote Similarity	NPC249801
0.625	Remote Similarity	NPC46248
0.623	Remote Similarity	NPC477525
0.623	Remote Similarity	NPC308844
0.623	Remote Similarity	NPC282760
0.623	Remote Similarity	NPC19569
0.6222	Remote Similarity	NPC185839

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC213538 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	70
0.1-0.2	3830
0.2-0.3	4348
0.3-0.4	728
0.4-0.5	127
0.5-0.6	49
0.6-0.7	8
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8837	High Similarity	NPD4265	Approved
0.6852	Remote Similarity	NPD4219	Approved
0.68	Remote Similarity	NPD4220	Pre-registration
0.6667	Remote Similarity	NPD2268	Discontinued
0.6667	Remote Similarity	NPD5783	Phase 3
0.6667	Remote Similarity	NPD342	Phase 1
0.6538	Remote Similarity	NPD6927	Phase 3
0.6102	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.6	Remote Similarity	NPD368	Approved
0.5902	Remote Similarity	NPD3210	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD39	Approved
0.58	Remote Similarity	NPD5326	Phase 3
0.5763	Remote Similarity	NPD585	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD6097	Approved
0.5686	Remote Similarity	NPD6096	Approved
0.566	Remote Similarity	NPD5343	Approved
0.5652	Remote Similarity	NPD8264	Approved

Structure

CID213538 OpenBabel06191716002D 46 45 0 0 0 0 0 0 0 0999 V2000 -20.7846 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5167 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9186 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3205 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -20.7846 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1865 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6506 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7846 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0526 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1865 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4545 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -2.5981 1.5000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6506 14.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9186 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3205 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 37 2 0 0 0 0 20 38 1 0 0 0 0 21 38 2 0 0 0 0 22 39 1 0 0 0 0 23 39 2 0 0 0 0 24 40 1 0 0 0 0 25 40 2 0 0 0 0 26 41 1 0 0 0 0 27 41 2 0 0 0 0 28 42 1 0 0 0 0 29 42 2 0 0 0 0 30 43 1 0 0 0 0 31 43 2 0 0 0 0 32 44 1 0 0 0 0 33 44 2 0 0 0 0 34 45 1 0 0 0 0 35 36 1 0 0 0 0 35 45 2 0 0 0 0 36 46 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5477212
ChEMBL	CHEMBL1567436
ZINC

Physicochemical Properties

Molecular Weight:	630.57
ALogP:	10.9651
MLogP:	6.3
XLogP:	15.278
# Rotatable Bonds:	36
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	46

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