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4-terpinenyl acetate

Family: Plantae - Burseraceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Monoterpene

Canonical Smiles	CC(=O)OC1(CCC(=CC1)C)C(C)C
InChI	InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3
InChIKey	BFCBRSFYYLSTAA-UHFFFAOYSA-N
Formula	C₁₂H₂₀O₂
HBA	2
HBD	0
MW	196.29
Rotatable Bonds	2
TPSA	26.3
LogP	3.07
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	14
Formal Charge	0
Fraction CSP3	0.75
Exact Mass	196.15
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Commiphora quadricincta	Burseraceae	Plantae	2248429

Showing of synonyms

Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]

Pubchem: 20960

Cas: 4821-04-9

Chebi: 184320

Nmrshiftdb2: 60021309

Comptox: DTXSID90884114

No compound-protein relationship available.

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 196.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.65
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.09
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.7

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.36
Plasma Protein Binding: 25.71
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: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 10.0
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.28
Biodegradation: Toxic
Carcinogenesis: Toxic
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.73
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.94
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: 2.54
Rat (Acute): 1.68
Rat (Chronic Oral): 1.78
Fathead Minnow: 3.97
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: 228.49
Hydration Free Energy: -2.69
Log(D) at pH=7.4: 2.75
Log(P): 4.02
Log S: -3.29
Log(Vapor Pressure): -1.16
Melting Point: -3.94
pKa Acid: 11.9
pKa Basic: 5.38

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.9368
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.9368
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8906
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8906
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8780
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8780
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8441
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8441
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8396
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8396
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8293
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8293
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7917
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7917
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7907
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7907
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7900
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7900
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7898
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7898
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7894
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7894
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7881
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7881
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7793
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7793
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7790
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7790
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7780
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7780
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7774
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7774
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7761
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7761
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7754
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7754
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7730
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7730
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7727
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7727
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7698
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7698
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7694
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7694
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7676
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7676
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7668
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7668
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7653
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7653
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7644
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7644
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	2	0.7637
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	2	0.7637
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7621
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7621
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7606
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7606
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7567
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7567
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7565
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7565
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7565
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7565
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7536
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7536
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7513
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7513
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7495
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7495
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7483
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7483
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7477
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7477
NPC intracellular cholesterol transporter 1	O15118	NPC1_HUMAN	Homo sapiens	2	0.7465
NPC intracellular cholesterol transporter 1	O15118	NPC1_HUMAN	Homo sapiens	2	0.7465
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7464
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7464
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7457
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7457
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7456
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7456
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7441
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7441
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7434
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7434
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7427
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7427
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7419
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7419
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7417
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7417
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7412
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7412
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7384
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7384
Camphor 5-monooxygenase	P00183	CPXA_PSEPU	Pseudomonas putida	3	0.7360
Camphor 5-monooxygenase	P00183	CPXA_PSEPU	Pseudomonas putida	3	0.7360
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7347
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7347
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7344
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7344
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7328
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7328
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7323
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7323
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7310
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7310
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7307
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7307
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7258
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7258
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7257
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7257
Aldo-keto reductase family 1 member C3	P42330	AK1C3_HUMAN	Homo sapiens	2	0.7250
Aldo-keto reductase family 1 member C3	P42330	AK1C3_HUMAN	Homo sapiens	2	0.7250
Trichodiene synthase	P13513	TRI5_FUSSP	Fusarium sporotrichioides	2	0.7226
Trichodiene synthase	P13513	TRI5_FUSSP	Fusarium sporotrichioides	2	0.7226
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7218
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7218
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7209
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7209
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7173
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7173
Steroid C26-monooxygenase	P9WPP1	CP125_MYCTU	Mycobacterium tuberculosis	2	0.7159
Steroid C26-monooxygenase	P9WPP1	CP125_MYCTU	Mycobacterium tuberculosis	2	0.7159
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	2	0.7157
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	2	0.7157
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7136
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7136
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7129
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7129
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	3	0.7128
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	3	0.7128
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7114
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7114
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7113
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7113
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7112
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7112
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7108
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7108
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7102
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7102
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7087
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7087
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7062
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7062
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7059
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7059
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7036
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7036
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7028
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7028
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7020
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7020
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7016
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7016
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7012
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7012

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