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Gondoic acid

Family: Plantae - Cupressaceae
Kingdom: Plantae
Class: Lipid
- Subclass: Unsaturated Fatty Acid

Canonical Smiles	CCCCCCCC/C=C\CCCCCCCCCC(=O)O
InChI	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
InChIKey	BITHHVVYSMSWAG-KTKRTIGZSA-N
Formula	C₂₀H₃₈O₂
HBA	1
HBD	1
MW	310.52
Rotatable Bonds	17
TPSA	37.3
LogP	6.89
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	22
Formal Charge	0
Fraction CSP3	0.85
Exact Mass	310.29
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Juniperus phoenicea	Cupressaceae	Plantae	61308

Showing of synonyms

Nasri N, Tlili N, et al. (2011). Chemical compounds from Phoenician juniper berries (Juniperus phoenicea). Natural Product Research,2011,25(18),1733-1742. [View]

Pubchem: 5282768

Cas: 5561-99-9

Gnps: CCMSLIB00006675905

Zinc: ZINC000006920439

Kegg Ligand: C16526

Chebi: 32425

Nmrshiftdb2: 60020534

Metabolights: MTBLC32425

Chembl: CHEMBL4640620

Drugbank: DB14073

Bindingdb: 50541547

CPRiL: 391193

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: -4.06
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.91

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.64
Plasma Protein Binding: 46.48
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-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: -0.57
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 1.31
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.91
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 3.42
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: 5.37
Rat (Acute): 1.41
Rat (Chronic Oral): 2.45
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: 379.65
Hydration Free Energy: -4.27
Log(D) at pH=7.4: 3.91
Log(P): 8.27
Log S: -4.75
Log(Vapor Pressure): -6.82
Melting Point: 56.33
pKa Acid: 5.08
pKa Basic: 8.56

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	3	0.9612
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	3	0.9612
thiamine diphosphokinase	Q82ZE3	Q82ZE3_ENTFA	Enterococcus faecalis	3	0.9318
thiamine diphosphokinase	Q82ZE3	Q82ZE3_ENTFA	Enterococcus faecalis	3	0.9318
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8128
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.8128
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7577
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7577
Sodium/potassium-transporting ATPase subunit alpha	Q4H132	Q4H132_SQUAC	Squalus acanthias	2	0.7496
Sodium/potassium-transporting ATPase subunit alpha	Q4H132	Q4H132_SQUAC	Squalus acanthias	2	0.7496
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7472
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7472
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7446
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7446
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7410
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7410
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7367
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7367
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7365
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial	Q5HZ00	SPS3_ARATH	Arabidopsis thaliana	2	0.7365
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7343
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7343
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7272
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7272
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7175
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7175
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7152
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7152
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7142
Isopenicillin N synthase	P05326	IPNS_EMENI	Emericella nidulans	2	0.7142
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7083
Streptavidin	P22629	SAV_STRAV	Streptomyces avidinii	2	0.7083

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