NPASS Natural Product

Natural Product: NPC99088

Natural Product ID:	NPC99088
Common Name:	Lycopene
IUPAC Name:	(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
Synonyms:	E160d
Molecular Formula:	C40H56
Standard InCHIKey:	OAIJSZIZWZSQBC-GYZMGTAESA-N
Standard InCHI:	InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Canonical SMILES:	C/C(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=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	Reference
NPO24987	Simira eliezeriana	Species	Rubiaceae	Eukaryota		UNPD*
NPO17786	Marrubium anisodon	Species	Lamiaceae	Eukaryota		UNPD*
NPO11538	Salvia syriaca	Species	Lamiaceae	Eukaryota		UNPD*
NPO9658	Reidispongia coerulea	Species	Phymatellidae	Eukaryota		UNPD*
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota		UNPD*
NPO11797	Pavetta owariensis	Species	Rubiaceae	Eukaryota		UNPD*
NPO4181	Pseudoalteromonas luteoviolacea	Species	Pseudoalteromonadaceae	Bacteria		UNPD*
NPO14395	Lysimachia mauritiana	Species	Primulaceae	Eukaryota		UNPD*
NPO25090	Araujia sericifera	Species	Apocynaceae	Eukaryota		UNPD*
NPO16493	Nasutitermes ephratae	Species	Termitoidae	Eukaryota		UNPD*
NPO24068	Prunus laurocerasus	Species	Rosaceae	Eukaryota		UNPD*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota		UNPD*
NPO6881	Caragana aurantiaca	Species	Fabaceae	Eukaryota		UNPD*
NPO16089	Dumortiera hirsuta	Species	Dumortieraceae	Eukaryota		UNPD*
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota		UNPD*
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota		UNPD*
NPO24218	Fusarium gibbosum	Species	Nectriaceae	Eukaryota		UNPD*
NPO25471	Chromolaena pulchella	Species	Asteraceae	Eukaryota		UNPD*
NPO15552	Anacystis montana	NA	NA	NA		UNPD*
NPO1771	Rose rugosae flos	NA	NA	NA		TCMSP*
NPO16857	Hypericum laricifolium	Species	Hypericaceae	Eukaryota		UNPD*
NPO23963	Odixia angusta	Species	Asteraceae	Eukaryota		UNPD*
NPO4325	Blastochloris viridis	Species	Hyphomicrobiaceae	Bacteria		UNPD*
NPO29618	Citri grandis exocarpium	NA	NA	NA		TCMSP*
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota		UNPD*
NPO17702	Astragalus sempervirens	Species	Fabaceae	Eukaryota		UNPD*
NPO17633	Viguiera incana	Species	Asteraceae	Eukaryota		UNPD*
NPO25144	Artemisia monogyna	Species	Asteraceae	Eukaryota		UNPD*
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota		UNPD*
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota		UNPD*
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota		UNPD*
NPO17400	Peltostigma guatemalense	Species	Rutaceae	Eukaryota		UNPD*
NPO26042	Agnorhiza bolanderi	Species	Asteraceae	Eukaryota		UNPD*
NPO17472	Drechslera avenae	Species	Pleosporaceae	Eukaryota		UNPD*
NPO13847	Streptomyces avermitilis	Species	Streptomycetaceae	Bacteria		UNPD*
NPO15659	Zanthoxylum tetraspermum	Species	Rutaceae	Eukaryota		UNPD*
NPO25187	Cladonia evansii	Species	Cladoniaceae	Eukaryota		UNPD*
NPO25234	Epaltes gariepina	Species	Asteraceae	Eukaryota		UNPD*
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota		UNPD*
NPO25390	Pterocarpus grandiflorus	Species	Fabaceae	Eukaryota		UNPD*
NPO9516	Gnetum latifolium	Species	Gnetaceae	Eukaryota		UNPD*
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota		UNPD*
NPO23691	Pyrosoma giganteum	Species	Pyrosomatidae	Eukaryota		UNPD*
NPO29653	Hippophae fructus	Species	Elaeagnaceae	Eukaryota		TCMSP*
NPO15063	Leathesia nana	Species	Chordariaceae	Eukaryota		UNPD*
NPO24675	Quercus aegilops	Species	Fagaceae	Eukaryota		UNPD*
NPO10496	Drimia maritima	Species	Hyacinthaceae	Eukaryota		UNPD*
NPO15227	Helipterum roseum	Species	Asteraceae	Eukaryota		UNPD*
NPO4977.8	Streptomyces globisporus 1912-hp7	Subspecies	Streptomycetaceae	Bacteria		StreptomeDB*
NPO13407	Goniothalamus malayanus	Species	Annonaceae	Eukaryota		UNPD*
NPO21724	Sabina sargentii	NA	NA	NA		UNPD*
NPO4977.5	Streptomyces globisporus 1912 4lcp	Subspecies	Streptomycetaceae	Bacteria		StreptomeDB*
NPO18022	Naucleopsis ternstroemiiflora	Species	Moraceae	Eukaryota		UNPD*
NPO14859	Bishovia boliviensis	NA	NA	NA		UNPD*
NPO6232	Streptomyces griseus	Species	Streptomycetaceae	Bacteria		StreptomeDB*
NPO1794	Ilex affinis	Species	Aquifoliaceae	Eukaryota		UNPD*
NPO16611	Alstonia spathulata	Species	Apocynaceae	Eukaryota		UNPD*
NPO4977.4	Streptomyces globisporus 1912 4crt	Subspecies	Streptomycetaceae	Bacteria		StreptomeDB*
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota		UNPD*
NPO18352	Anaxagorea clavata	Species	Annonaceae	Eukaryota		UNPD*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[12792623]
NPO17169	Adiantum lunulatum	Species	Pteridaceae	Eukaryota		UNPD*
NPO24640	Echinops amplexicaulis	Species	Asteraceae	Eukaryota		UNPD*
NPO8970	Citrullus lanatus	Species	Cucurbitaceae	Eukaryota		TM-MC*
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota		UNPD*
NPO23453	Pheidole pallidula	Species	Formicidae	Eukaryota		UNPD*
NPO15095	Hippophae rhamnoides	Species	Elaeagnaceae	Eukaryota		TM-MC*
NPO10989	Annona cornifolia	Species	Annonaceae	Eukaryota		UNPD*
NPO20823	Stenostomum lucidum	Species	Rubiaceae	Eukaryota		UNPD*
NPO25291	Lactarius scrobiculatus	Species	Russulaceae	Eukaryota		UNPD*
NPO7562	Premna odorata	Species	Lamiaceae	Eukaryota		UNPD*
NPO20833	Beyeria brevifolia	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO24511	Dipterocarpus alatus	Species	Dipterocarpaceae	Eukaryota		UNPD*
NPO3964	Calostephane divaricata	Species	Asteraceae	Eukaryota		UNPD*
NPO24475	Aceriphyllum rossii	NA	NA	NA		UNPD*
NPO19870	Momordica cochinchinensis	Species	Cucurbitaceae	Eukaryota		TM-MC*
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota		UNPD*
NPO10417	Ipomoea digitata	Species	Convolvulaceae	Eukaryota		UNPD*
NPO25699	Vitex madiensis	Species	Lamiaceae	Eukaryota		UNPD*
NPO23567	Coccus fagi	Species	Coccidae	Eukaryota		UNPD*
NPO24291	Rhizobium phaseoli	Species	Rhizobiaceae	Bacteria		UNPD*
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota		UNPD*
NPO2507	Rumex maritimus	Species	Polygonaceae	Eukaryota		UNPD*
NPO15803	Artemisia assoana	Species	Asteraceae	Eukaryota		UNPD*
NPO24383	Ficus formosana	Species	Moraceae	Eukaryota		UNPD*
NPO12703	Eucalyptus melliodora	Species	Myrtaceae	Eukaryota		UNPD*
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota		UNPD*
NPO8506	Cotyledon secunda	Species	Crassulaceae	Eukaryota		UNPD*
NPO11641	Solanum laxum	Species	Solanaceae	Eukaryota		UNPD*
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota		UNPD*
NPO26128	Clonostachys rosea	Species	Bionectriaceae	Eukaryota		UNPD*
NPO25671	Gardenia fosbergii	Species	Rubiaceae	Eukaryota		UNPD*
NPO7445	Pteris prolifera	Species	Pteridaceae	Eukaryota		UNPD*
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota		UNPD*
NPO3301	Lycopodium deuterodensum	Species	Lycopodiaceae	Eukaryota		UNPD*
NPO24830	Prosopis glandulosa	Species	Fabaceae	Eukaryota		UNPD*
NPO10918	Tonduzia longifolia	Species	Apocynaceae	Eukaryota		UNPD*
NPO17242	Laurencia spectabilis	Species	Rhodomelaceae	Eukaryota		UNPD*
NPO16731	Phoebe pittieri	Species	Lauraceae	Eukaryota		UNPD*
NPO25529	Bursaria spinosa	Species	Pittosporaceae	Eukaryota		UNPD*
NPO15467	Hedysarum connatum	Species	Fabaceae	Eukaryota		UNPD*
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota		UNPD*
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota		UNPD*
NPO24556	Bassia butyracea	Species	Abylidae	Eukaryota		UNPD*
NPO28665	Sesbania punicea	Species	Fabaceae	Eukaryota		UNPD*
NPO17942	Wikstroemia retusa	Species	Thymelaeaceae	Eukaryota		UNPD*
NPO16369	Lepisorus ussuriensis	Species	Polypodiaceae	Eukaryota		UNPD*
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota		UNPD*
NPO17544	Acacia adunca	Species	Fabaceae	Eukaryota		UNPD*
NPO17865	Amathia pinnata	Species	Vesiculariidae	Eukaryota		UNPD*
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota		UNPD*
NPO24599	Streptomyces althioticus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO25326	Dendrosenecio kilimanjari	Species	Asteraceae	Eukaryota		UNPD*
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota		UNPD*
NPO11917	Asterospicularia laurae	Species	Xeniidae	Eukaryota		UNPD*
NPO24929	Aria pallescens	Species	Rosaceae	Eukaryota		UNPD*
NPO15382	Cygnus olor	Species	Anatidae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
Others	1
Potency	22

Activity Type	# Activity
Individual Protein	9
Organism	2
Others	12

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT35	Others	n.a.		Activity	=	36	%	16933864
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		6012	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		23778.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		10691	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		56234.1	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		33498.3	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		18837.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23715	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33498.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6682.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		7562.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		105.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		15089	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2391.4	nM	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 NPC99088 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	226
0.1-0.2	11302
0.2-0.3	14047
0.3-0.4	4162
0.4-0.5	845
0.5-0.6	245
0.6-0.7	37
0.7-0.8	13
0.8-0.85	6
0.85-0.9	3
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC173592
1.0	High Similarity	NPC305759
0.9032	High Similarity	NPC60288
0.871	High Similarity	NPC138113
0.871	High Similarity	NPC115959
0.871	High Similarity	NPC123965
0.8387	Intermediate Similarity	NPC288991
0.8387	Intermediate Similarity	NPC64176
0.8387	Intermediate Similarity	NPC138325
0.8387	Intermediate Similarity	NPC262789
0.8182	Intermediate Similarity	NPC471327
0.8125	Intermediate Similarity	NPC34671
0.7838	Intermediate Similarity	NPC266298
0.7778	Intermediate Similarity	NPC282119
0.7647	Intermediate Similarity	NPC151719
0.7647	Intermediate Similarity	NPC66577
0.7647	Intermediate Similarity	NPC206088
0.7368	Intermediate Similarity	NPC45727
0.7368	Intermediate Similarity	NPC48638
0.7297	Intermediate Similarity	NPC92224
0.7143	Intermediate Similarity	NPC3649
0.7143	Intermediate Similarity	NPC100879
0.7143	Intermediate Similarity	NPC138935
0.7027	Intermediate Similarity	NPC182392
0.7	Intermediate Similarity	NPC183670
0.6944	Remote Similarity	NPC213749
0.6923	Remote Similarity	NPC239039
0.6889	Remote Similarity	NPC17810
0.6829	Remote Similarity	NPC144023
0.6829	Remote Similarity	NPC120926
0.6829	Remote Similarity	NPC218918
0.6765	Remote Similarity	NPC179103
0.6765	Remote Similarity	NPC76765
0.6667	Remote Similarity	NPC177470
0.6667	Remote Similarity	NPC213538
0.6667	Remote Similarity	NPC196831
0.6667	Remote Similarity	NPC256766
0.65	Remote Similarity	NPC180840
0.6486	Remote Similarity	NPC13217
0.6452	Remote Similarity	NPC96619
0.6429	Remote Similarity	NPC269823
0.6364	Remote Similarity	NPC88325
0.6316	Remote Similarity	NPC62779
0.625	Remote Similarity	NPC185839
0.625	Remote Similarity	NPC190810
0.625	Remote Similarity	NPC34764
0.625	Remote Similarity	NPC76145
0.625	Remote Similarity	NPC201753
0.6176	Remote Similarity	NPC287191
0.6176	Remote Similarity	NPC31891
0.6176	Remote Similarity	NPC266539
0.6176	Remote Similarity	NPC266144
0.6136	Remote Similarity	NPC116934
0.6129	Remote Similarity	NPC178306
0.6122	Remote Similarity	NPC208638
0.6098	Remote Similarity	NPC297643
0.6098	Remote Similarity	NPC139717
0.6098	Remote Similarity	NPC229262
0.6087	Remote Similarity	NPC323445
0.6047	Remote Similarity	NPC469969
0.6	Remote Similarity	NPC38497
0.6	Remote Similarity	NPC10183
0.5957	Remote Similarity	NPC124851
0.5952	Remote Similarity	NPC29091
0.5952	Remote Similarity	NPC182840
0.5952	Remote Similarity	NPC255042
0.5952	Remote Similarity	NPC103213
0.5909	Remote Similarity	NPC209279
0.5909	Remote Similarity	NPC194586
0.5909	Remote Similarity	NPC88079
0.5909	Remote Similarity	NPC108494
0.5909	Remote Similarity	NPC51758
0.5909	Remote Similarity	NPC180871
0.5909	Remote Similarity	NPC68889
0.5909	Remote Similarity	NPC67761
0.5909	Remote Similarity	NPC208936
0.5909	Remote Similarity	NPC206906
0.5882	Remote Similarity	NPC38513
0.587	Remote Similarity	NPC160628
0.587	Remote Similarity	NPC276825
0.587	Remote Similarity	NPC49088
0.587	Remote Similarity	NPC140501
0.5814	Remote Similarity	NPC323278
0.5814	Remote Similarity	NPC12319
0.5814	Remote Similarity	NPC18205
0.5814	Remote Similarity	NPC56917
0.5806	Remote Similarity	NPC225855
0.5778	Remote Similarity	NPC216921
0.5769	Remote Similarity	NPC470893
0.5745	Remote Similarity	NPC308331
0.5745	Remote Similarity	NPC159420
0.5745	Remote Similarity	NPC180575
0.5714	Remote Similarity	NPC34873
0.5714	Remote Similarity	NPC92863
0.5714	Remote Similarity	NPC40434
0.5714	Remote Similarity	NPC474460
0.5714	Remote Similarity	NPC155880
0.5686	Remote Similarity	NPC476679
0.5682	Remote Similarity	NPC188596
0.5652	Remote Similarity	NPC477686
0.5652	Remote Similarity	NPC473533
0.5625	Remote Similarity	NPC318549

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99088 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	5398
0.2-0.3	2979
0.3-0.4	461
0.4-0.5	52
0.5-0.6	19
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6889	Remote Similarity	NPD8262	Approved
0.675	Remote Similarity	NPD5783	Phase 3
0.625	Remote Similarity	NPD319	Phase 1
0.617	Remote Similarity	NPD4220	Pre-registration
0.6061	Remote Similarity	NPD8834	Discontinued
0.587	Remote Similarity	NPD4265	Approved
0.5814	Remote Similarity	NPD1153	Clinical (unspecified phase)

Structure

CID99088 OpenBabel06191715442D 40 39 0 0 0 0 0 0 0 0999 V2000 15.5885 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 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 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 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 11.2583 2.5000 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 14.7224 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 12.9904 4.5000 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 7.7942 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 12.1244 3.0000 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 9.5263 1.5000 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 10.3923 3.0000 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 15.5885 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 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 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 15 29 1 0 0 0 0 16 26 2 0 0 0 0 16 30 1 0 0 0 0 17 27 1 0 0 0 0 17 31 2 0 0 0 0 18 28 1 0 0 0 0 18 32 2 0 0 0 0 19 33 2 0 0 0 0 20 34 2 0 0 0 0 21 35 2 0 0 0 0 22 36 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 2 0 0 0 0 28 38 2 0 0 0 0 29 39 2 0 0 0 0 30 40 2 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	446925
ChEMBL	CHEMBL501174
ZINC

Physicochemical Properties

Molecular Weight:	536.44
ALogP:	11.5726
MLogP:	5.86
XLogP:	14.586
# Rotatable Bonds:	26
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	40

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