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15-phenylpentadecanoic acid

Family: Plantae - Lauraceae
Kingdom: Plantae
Class: Fatty Acid

Canonical Smiles	OC(=O)CCCCCCCCCCCCCCc1ccccc1
InChI	InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
InChIKey	BKXIGVQZLPZYLM-UHFFFAOYSA-N
Formula	C₂₁H₃₄O₂
HBA	1
HBD	1
MW	318.5
Rotatable Bonds	15
TPSA	37.3
LogP	6.39
Number Rings	1
Number Aromatic Rings	1
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.67
Exact Mass	318.26
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Beilschmiedia obscura	Lauraceae	Plantae	88849

Showing of synonyms

Waleguele CC, Mba'ning BM, et al. (2020). Antiparasitic Constituents of Beilschmiedia louisii and Beilschmiedia obscura and Some Semisynthetic Derivatives (Lauraceae). Molecules. 2020, 25(12), 2862. [View] [PubMed]

Pubchem: 2737151

Cas: 40228-93-1

Zinc: ZINC000014652078

Chebi: 186236

Nmrshiftdb2: 70111980

Comptox: DTXSID50193219

No compound-protein relationship available.

SMILES: c1ccccc1

Level: 0

Mol. Weight: 318.5 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.1
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.83
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.49

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.98
Plasma Protein Binding: 55.39
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 1.94
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 1.61
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.42
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 3.84
Micronucleos: Safe
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: 6.18
Rat (Acute): 1.81
Rat (Chronic Oral): 2.44
Fathead Minnow: 3.96
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 401.68
Hydration Free Energy: -2.06
Log(D) at pH=7.4: 4.3
Log(P): 8.04
Log S: -5.3
Log(Vapor Pressure): -7.32
Melting Point: 73.29
pKa Acid: 5.89
pKa Basic: 6.3

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nucleoside diphosphate kinase	O58429	NDK_PYRHO	Pyrococcus horikoshii	3	0.9596
Metallophosphoesterase	A3DJ38	A3DJ38_HUNT2	Clostridium thermocellum	3	0.9385
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	Q16875	F263_HUMAN	Homo sapiens	3	0.9379
thiamine diphosphokinase	Q82ZE3	Q82ZE3_ENTFA	Enterococcus faecalis	3	0.9329
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	Q16875	F263_HUMAN	Homo sapiens	3	0.9307
Metallophosphoesterase	A3DJ38	A3DJ38_HUNT2	Clostridium thermocellum	3	0.9257
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	3	0.9239
L-seryl-tRNA(Sec) kinase	Q58933	PSTK_METJA	Methanocaldococcus jannaschii	3	0.9089
Amino-acid acetyltransferase	Q5FAK7	Q5FAK7_NEIG1	Neisseria gonorrhoeae	3	0.8972
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	3	0.8730
Protein claret segregational	P20480	NCD_DROME	Drosophila melanogaster	3	0.8544
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	Q16875	F263_HUMAN	Homo sapiens	3	0.8205
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	3	0.8103
Protein adenylyltransferase NmFic	Q7DDR9	NMFIC_NEIMB	Neisseria meningitidis serogroup B	3	0.8056
Morphinone reductase	Q51990	Q51990_PSEPU	Pseudomonas putida	2	0.7900
Mitochondrial dynamics protein MIEF1	Q9NQG6	MID51_HUMAN	Homo sapiens	2	0.7900
Nucleoside diphosphate kinase	Q5SLV5	NDK_THET8	Thermus thermophilus	2	0.7896
Aspartate-semialdehyde dehydrogenase	Q51344	DHAS_PSEAE	Pseudomonas aeruginosa	3	0.7797
Tetracycline repressor protein class B from transposon Tn10	P04483	TETR2_ECOLX	Escherichia coli	2	0.7750
Pantothenate kinase	P9WPA7	COAA_MYCTU	Mycobacterium tuberculosis	2	0.7730
Uridine 5'-monophosphate synthase	P11172	UMPS_HUMAN	Homo sapiens	3	0.7707
[LysW]-aminoadipate kinase	O50147	LYSZ_THET2	Thermus thermophilus	3	0.7698
histidine kinase	O32393	O32393_ARTPT	Arthrospira platensis	3	0.7618
Pantothenate kinase	Q83EV9	COAA_COXBU	Coxiella burnetii	3	0.7602
Pantothenate kinase	P9WPA7	COAA_MYCTU	Mycobacterium tuberculosis	3	0.7601
Endoplasmic reticulum chaperone BiP	P11021	BIP_HUMAN	Homo sapiens	3	0.7583
Nonspecific lipid-transfer protein, putative	C9ZUV7	C9ZUV7_TRYB9	Trypanosoma brucei gambiense	2	0.7579
Thymidylate synthase	Q4JQW2	TYSY_VZVO	Varicella-zoster virus	3	0.7574
Penicillin G acylase	P06875	PAC_ECOLX	Escherichia coli	2	0.7566
Alpha-aminoadipic semialdehyde dehydrogenase	P49419	AL7A1_HUMAN	Homo sapiens	2	0.7554
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7546
Hydroxymethylglutaryl-CoA synthase	Q9FD71	HMGCS_ENTFL	Enterococcus faecalis	2	0.7525
Glutamyl-tRNA(Gln) amidotransferase subunit A	O66610	GATA_AQUAE	Aquifex aeolicus	2	0.7514
Sodium/potassium-transporting ATPase subunit alpha	Q4H132	Q4H132_SQUAC	Squalus acanthias	2	0.7503
Phosphoenolpyruvate carboxykinase [GTP]	A5TYT6	PCKG_MYCTA	Mycobacterium tuberculosis	3	0.7498
Pyridine nucleotide-disulfide oxidoreductase, class I	A0A6L7H7X4	A0A0F7RMY2_BACAN	Bacillus anthracis	2	0.7491
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	3	0.7486
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	2	0.7483
Alpha-hemolysin translocation ATP-binding protein HlyB	P08716	HLYBP_ECOLX	Escherichia coli	3	0.7479
NTPase P4	Q94M05	Q94M05_9VIRU	Pseudomonas phage phi12	3	0.7468
Aspartate carbamoyltransferase catalytic subunit	P0A786	PYRB_ECOLI	Escherichia coli	2	0.7445
Tyrosyl-DNA phosphodiesterase 2	Q9JJX7	TYDP2_MOUSE	Mus musculus	2	0.7440
Heat shock cognate 71 kDa protein	P19120	HSP7C_BOVIN	Bos taurus	3	0.7407
Phosphoenolpyruvate carboxykinase [GTP]	A5TYT6	PCKG_MYCTA	Mycobacterium tuberculosis	3	0.7381
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	2	0.7375
Amino acid ABC transporter	D0VWX4	D0VWX4_GEOSE	Geobacillus stearothermophilus	2	0.7368
Pantothenate kinase	P9WPA7	COAA_MYCTU	Mycobacterium tuberculosis	3	0.7367
Protein arginine N-methyltransferase 1	Q63009	ANM1_RAT	Rattus norvegicus	2	0.7365
Ribokinase	P71913	P71913_MYCTU	Mycobacterium tuberculosis	2	0.7363
Heat shock cognate 71 kDa protein	P19120	HSP7C_BOVIN	Bos taurus	3	0.7354
Ribonucleoside-diphosphate reductase 1 subunit beta	P69924	RIR2_ECOLI	Escherichia coli	3	0.7351
CCA-adding enzyme	O28126	CCA_ARCFU	Archaeoglobus fulgidus	2	0.7351
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7348
Nucleoside diphosphate kinase	Q2SWE7	NDK_BURTA	Burkholderia thailandensis	2	0.7343
ABC transporter, ATP-binding protein ComA	Q8DW05	Q8DW05_STRMU	Streptococcus mutans serotype c	3	0.7340
ABC-type polar amino acid transport system, ATPase component	Q8RCC2	Q8RCC2_CALS4	Caldanaerobacter subterraneus subsp. tengcongensis	2	0.7340
Uncharacterized ABC transporter ATP-binding protein MJ0796	Q58206	Y796_METJA	Methanocaldococcus jannaschii	3	0.7339
Purine nucleoside phosphorylase	P55859	PNPH_BOVIN	Bos taurus	2	0.7323
Bifunctional hemolysin/adenylate cyclase	P0DKX7	CYAA_BORPE	Bordetella pertussis	2	0.7315
Probable bifunctional SAT/APS kinase	O67174	SATC_AQUAE	Aquifex aeolicus	3	0.7309
Heat shock cognate 90 kDa protein	P54651	HSC90_DICDI	Dictyostelium discoideum	2	0.7307
N-acetyl-D-glucosamine kinase	Q9UJ70	NAGK_HUMAN	Homo sapiens	2	0.7307
Protein adenylyltransferase and cysteine protease IbpA	Q06277	IBPA_HISS2	Histophilus somni	2	0.7297
histidine kinase	O32393	O32393_ARTPT	Arthrospira platensis	2	0.7293
Purine nucleoside phosphorylase	P00491	PNPH_HUMAN	Homo sapiens	2	0.7291
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	2	0.7291
Sensor histidine kinase DesK	O34757	DESK_BACSU	Bacillus subtilis	2	0.7286
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	2	0.7285
Tryptophan synthase alpha chain	P00929	TRPA_SALTY	Salmonella typhimurium	2	0.7282
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	Q15119	PDK2_HUMAN	Homo sapiens	2	0.7280
Geranyl diphosphate synthase large subunit	Q9SBR3	Q9SBR3_MENPI	Mentha piperita	3	0.7274
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	3	0.7273
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7270
Chalcone synthase 2	P30074	CHS2_MEDSA	Medicago sativa	2	0.7265
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	3	0.7260
Nucleoside diphosphate kinase	P15266	NDK_MYXXA	Myxococcus xanthus	2	0.7259
Septum site-determining protein MinD	P0AEZ3	MIND_ECOLI	Escherichia coli	3	0.7257
Disintegrin and metalloproteinase domain-containing protein 17	P78536	ADA17_HUMAN	Homo sapiens	2	0.7256
MutT/nudix family protein	Q5SJY9	Q5SJY9_THET8	Thermus thermophilus	2	0.7252
Putative sugar kinase PH1459	O59128	Y1459_PYRHO	Pyrococcus horikoshii	2	0.7248
Angiotensin-converting enzyme	Q10714	ACE_DROME	Drosophila melanogaster	2	0.7244
Collagenase 3	P45452	MMP13_HUMAN	Homo sapiens	2	0.7242
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	2	0.7240
Kinesin heavy chain	Q41460	Q41460_SOLTU	Solanum tuberosum	3	0.7238
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	2	0.7238
Coagulation factor V	P12259	FA5_HUMAN	Homo sapiens	2	0.7233
Flagellum-specific ATP synthase	P26465	FLII_SALTY	Salmonella typhimurium	2	0.7232
Squalene synthase	P37268	FDFT_HUMAN	Homo sapiens	3	0.7225
Chemotaxis protein CheA	Q56310	CHEA_THEMA	Thermotoga maritima	2	0.7223
Heat shock cognate 71 kDa protein	P19120	HSP7C_BOVIN	Bos taurus	2	0.7216
Ribosomal RNA small subunit methyltransferase F	Q5SII2	RSMF_THET8	Thermus thermophilus	2	0.7215
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	3	0.7214
Nucleoside diphosphate kinase	Q381H3	Q381H3_TRYB2	Trypanosoma brucei brucei	3	0.7208
mRNA cleavage and polyadenylation factor CLP1	Q08685	CLP1_YEAST	Saccharomyces cerevisiae	2	0.7208
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	3	0.7205
ADP-ribosyl-[dinitrogen reductase] hydrolase	A7XNI2	A7XNI2_AZOBR	Azospirillum brasilense	2	0.7204
Steroid 3-ketoacyl-CoA thiolase	I6XHI4	FADA5_MYCTU	Mycobacterium tuberculosis	2	0.7201
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	2	0.7193
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	2	0.7192
Phosphoenolpyruvate carboxykinase [GTP]	A5TYT6	PCKG_MYCTA	Mycobacterium tuberculosis	3	0.7191
Succinyl-CoA:acetate CoA-transferase	B3EY95	SCACT_ACEAC	Acetobacter aceti	2	0.7190
2'-5'-oligoadenylate synthase 1	P00973	OAS1_HUMAN	Homo sapiens	2	0.7186
Probable tRNA(His) guanylyltransferase	Q9NWX6	THG1_HUMAN	Homo sapiens	2	0.7186
Nitrate reductase [NADH] 1	P17571	NIA1_MAIZE	Zea mays	2	0.7181
Bis(5'-adenosyl)-triphosphatase	P49789	FHIT_HUMAN	Homo sapiens	2	0.7177
Transcription termination factor Rho	P0AG30	RHO_ECOLI	Escherichia coli	3	0.7169
Kinesin-like protein KIF2C	Q922S8	KIF2C_MOUSE	Mus musculus	2	0.7164
Protein mono-ADP-ribosyltransferase PARP14	Q460N5	PAR14_HUMAN	Homo sapiens	2	0.7153
Redox-sensing transcriptional repressor Rex	O05521	REX_BACSU	Bacillus subtilis	2	0.7152
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	2	0.7146
3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	HMDH_HUMAN	Homo sapiens	2	0.7141
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7137
Interleukin enhancer-binding factor 2	Q9CXY6	ILF2_MOUSE	Mus musculus	2	0.7130
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	2	0.7125
Antiviral helicase SKI2	P35207	SKI2_YEAST	Saccharomyces cerevisiae	2	0.7119
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	2	0.7111
Metallo-beta-lactamase type 2	C7C422	BLAN1_KLEPN	Klebsiella pneumoniae	2	0.7109
Heat shock cognate 71 kDa protein	P11142	HSP7C_HUMAN	Homo sapiens	2	0.7109
Ribosomal RNA small subunit methyltransferase F	Q5SII2	RSMF_THET8	Thermus thermophilus	2	0.7101
Bifunctional polynucleotide phosphatase/kinase	Q9JLV6	PNKP_MOUSE	Mus musculus	3	0.7093
RNA polymerase sigma factor SigA	Q5SKW1	Q5SKW1_THET8	Thermus thermophilus	2	0.7092
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7083
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	2	0.7078
Nucleoside diphosphate kinase	A5J299	A5J299_PENVA	Penaeus vannamei	2	0.7072
Putative sugar kinase PH1459	O59128	Y1459_PYRHO	Pyrococcus horikoshii	2	0.7069
UDP-N-acetylmuramoylalanine--D-glutamate ligase	P14900	MURD_ECOLI	Escherichia coli	2	0.7067
Interleukin enhancer-binding factor 2	Q9CXY6	ILF2_MOUSE	Mus musculus	2	0.7066
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7066
Proline--tRNA ligase	Q8I5R7	SYP_PLAF7	Plasmodium falciparum	2	0.7065
Gene 2 protein	Q716H3	Q716H3_BPSFV	Shigella phage Sf6	3	0.7063
Thioesterase	Q5SH84	Q5SH84_THET8	Thermus thermophilus	2	0.7060
tRNA(His) guanylyltransferase	Q5AFK5	Q5AFK5_CANAL	Candida albicans	2	0.7059
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	2	0.7053
2-dehydro-3-deoxygluconokinase	Q53W83	KDGK_THET8	Thermus thermophilus	2	0.7053
Carbonic anhydrase 4	Q64444	CAH4_MOUSE	Mus musculus	2	0.7051
Anhydro-N-acetylmuramic acid kinase	Q9I5Q5	ANMK_PSEAE	Pseudomonas aeruginosa	2	0.7048
Acetolactate synthase, catabolic	P27696	ILVB_KLEPN	Klebsiella pneumoniae	2	0.7045
Phosphoenolpyruvate carboxykinase [GTP]	P9WIH3	PCKG_MYCTU	Mycobacterium tuberculosis	3	0.7041
Adenylate cyclase 2	A0A2U2H3Y1	A0A384LKY8_YERPE	Yersinia pestis	2	0.7033
Metallophosphoesterase	A3DJ38	A3DJ38_HUNT2	Clostridium thermocellum	2	0.7033
N-terminal acetyltransferase A complex subunit NAT1	P12945	NAT1_YEAST	Saccharomyces cerevisiae	2	0.7033
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	3	0.7032
Perakine reductase	Q3L181	PERR_RAUSE	Rauvolfia serpentina	2	0.7032
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	2	0.7028
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	2	0.7017
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4	Q9Y3Q4	HCN4_HUMAN	Homo sapiens	2	0.7012
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7011
Antibiotic ABC transporter, ATP-binding protein, putative	Q9X1C3	Q9X1C3_THEMA	Thermotoga maritima	3	0.7010
Formate--tetrahydrofolate ligase	P21164	FTHS_MOOTH	Moorella thermoacetica	2	0.7001

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