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4-carene

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

Canonical Smiles	CC1C=CC2C(C1)C2(C)C
InChI	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3
InChIKey	LGNSZMLHOYDATP-UHFFFAOYSA-N
Formula	C₁₀H₁₆
HBA	0
HBD	0
MW	136.24
Rotatable Bonds	0
TPSA	0.0
LogP	2.85
Number Rings	2
Number Aromatic Rings	0
Heavy Atom Count	10
Formal Charge	0
Fraction CSP3	0.8
Exact Mass	136.13
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: 530422

Cas: 29050-33-7

Chebi: 89934

Nmrshiftdb2: 60019463

No compound-protein relationship available.

SMILES: C12C(C1)CCC=C2

Level: 0

Mol. Weight: 136.24 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.37
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.86
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.84

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.64
Plasma Protein Binding: 18.26
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 11.91
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 2.78
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.04
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.13
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: 3.39
Rat (Acute): 2.12
Rat (Chronic Oral): 1.37
Fathead Minnow: 3.77
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: 154.09
Hydration Free Energy: -0.07
Log(D) at pH=7.4: 2.72
Log(P): 4.32
Log S: -4.06
Log(Vapor Pressure): 0.46
Melting Point: -39.84
pKa Acid: 12.22
pKa Basic: 9.22

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8417
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8417
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7822
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7822
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7817
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7817
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7814
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7814
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7814
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7814
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7808
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7808
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7793
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7793
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7791
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7791
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7789
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7789
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7769
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7769
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	2	0.7755
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	2	0.7755
NPC intracellular cholesterol transporter 1	O15118	NPC1_HUMAN	Homo sapiens	2	0.7752
NPC intracellular cholesterol transporter 1	O15118	NPC1_HUMAN	Homo sapiens	2	0.7752
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7729
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7729
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7698
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7698
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7686
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7686
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7664
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7664
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7659
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7659
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7646
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7646
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7645
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7645
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7639
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7639
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	2	0.7626
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	2	0.7626
Steroid 21-hydroxylase	P08686	CP21A_HUMAN	Homo sapiens	2	0.7579
Steroid 21-hydroxylase	P08686	CP21A_HUMAN	Homo sapiens	2	0.7579
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7578
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7578
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7572
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7572
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7571
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7571
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7564
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7564
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7562
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7562
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7559
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7559
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7557
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7557
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7547
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7547
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7528
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7528
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7495
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7495
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7492
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7492
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7478
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7478
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7476
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7476
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7470
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7470
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7399
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7399
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7391
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7391
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7373
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7373
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7368
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7368
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7363
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7363
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7354
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7354
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	2	0.7348
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	2	0.7348
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7340
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7340
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7312
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7312
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7309
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7309
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	2	0.7304
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	2	0.7304
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7301
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7301
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7288
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7288
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7266
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7266
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	2	0.7249
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	2	0.7249
Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	INHA_MYCTU	Mycobacterium tuberculosis	2	0.7248
Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	INHA_MYCTU	Mycobacterium tuberculosis	2	0.7248
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	2	0.7236
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	2	0.7236
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7201
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7201
Integrin alpha-L	P20701	ITAL_HUMAN	Homo sapiens	2	0.7151
Integrin alpha-L	P20701	ITAL_HUMAN	Homo sapiens	2	0.7151
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7082
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7082
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	2	0.7080
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	2	0.7080
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7054
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7054
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7021
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7021
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7003
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7003

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