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Pentadecanoic acid

Family: Plantae - Asteraceae
Kingdom: Plantae
Class: Lipid
- Subclass: Fatty Acid

Canonical Smiles	CCCCCCCCCCCCCCC(=O)O
InChI	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey	WQEPLUUGTLDZJY-UHFFFAOYSA-N
Formula	C₁₅H₃₀O₂
HBA	1
HBD	1
MW	242.4
Rotatable Bonds	13
TPSA	37.3
LogP	5.16
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	17
Formal Charge	0
Fraction CSP3	0.93
Exact Mass	242.22
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Escinops ellenbeckii	Asteraceae	Plantae	—

Showing of synonyms

Hymete A, Rohloff J, et al. (2005). Acetylenic thiophenes from the roots of Escinops ellenbeckii from Ethiopia. Natural Product Research,2005,19(8),755-761. [View] [PubMed]

Pubchem: 13849

Cas: 1002-84-2

Gnps: CCMSLIB00006414273

Zinc: ZINC000030731069

Kegg Ligand: C16537

Chebi: 42504

Nmrshiftdb2: 60018598

Metabolights: MTBLC42504

Chembl: CHEMBL460025

Comptox: DTXSID2021652

Pdb Ligand: F15

Bindingdb: 50242348

CPRiL: 25375

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.82
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.0
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.66

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.17
Plasma Protein Binding: 42.11
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: 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: 0.0
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 1.13
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 2.21
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 2.73
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: 5.58
Rat (Acute): 1.32
Rat (Chronic Oral): 2.27
Fathead Minnow: 3.92
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 330.33
Hydration Free Energy: -5.12
Log(D) at pH=7.4: 3.36
Log(P): 6.59
Log S: -4.87
Log(Vapor Pressure): -5.66
Melting Point: 59.46
pKa Acid: 4.85
pKa Basic: 8.7

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase	Q82ZE3	Q82ZE3_ENTFA	Enterococcus faecalis	3	0.9920
thiamine diphosphokinase	Q82ZE3	Q82ZE3_ENTFA	Enterococcus faecalis	3	0.9920
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7971
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7971
Sodium/potassium-transporting ATPase subunit alpha	Q4H132	Q4H132_SQUAC	Squalus acanthias	2	0.7713
Sodium/potassium-transporting ATPase subunit alpha	Q4H132	Q4H132_SQUAC	Squalus acanthias	2	0.7713
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7597
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7597
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.7567
Phospholipase A2	P00593	PA21B_BOVIN	Bos taurus	3	0.7567
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7461
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7461
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7446
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7446
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7417
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7417
Geranylgeranyl pyrophosphate synthase BTS1	Q12051	GGPPS_YEAST	Saccharomyces cerevisiae	2	0.7410
Geranylgeranyl pyrophosphate synthase BTS1	Q12051	GGPPS_YEAST	Saccharomyces cerevisiae	2	0.7410
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7376
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7376
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7328
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7328
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7308
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7308
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7290
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7290
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7276
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7276
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7258
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7258
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	2	0.7224
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	2	0.7224
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7199
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7199
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7168
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7168
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7162
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7162
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7108
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7108
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7084
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7084
12-oxophytodienoate reductase 1	Q9XG54	OPR1_SOLLC	Solanum lycopersicum	2	0.7073
12-oxophytodienoate reductase 1	Q9XG54	OPR1_SOLLC	Solanum lycopersicum	2	0.7073
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7009
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7009
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7002
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7002

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