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Cadalene
- Family: Plantae - Burseraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpenoid
| Canonical Smiles | Cc1ccc2c(c1)c(ccc2C)C(C)C |
|---|---|
| InChI | InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3 |
| InChIKey | VMOJIHDTVZTGDO-UHFFFAOYSA-N |
| Formula | C15H18 |
| HBA | 0 |
| HBD | 0 |
| MW | 198.31 |
| Rotatable Bonds | 1 |
| TPSA | 0.0 |
| LogP | 4.58 |
| Number Rings | 2 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 198.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus arizonica | Cupressaceae | Plantae | 49011 |
| 2 | Mkilua fragrans | Annonaceae | Plantae | 49754 |
| 3 | Commiphora quadricincta | Burseraceae | Plantae | 2248429 |
Showing of synonyms
Cadalene
Cadalin
483-78-3
4-Isopropyl-1,6-dimethylnaphthalene
1,6-dimethyl-4-propan-2-ylnaphthalene
Naphthalene, 1,6-dimethyl-4-(1-methylethyl)-
UNII-49X2436USB
Naphthalene, 4-isopropyl-1,6-dimethyl-
1,6-Dimethyl-4-(1-methylethyl)naphthalene
49X2436USB
CADALENE [MI]
DTXSID40197483
1,6-dimethyl-4-isopropylnaphthalene
1,6-Dimethyl-4-isopropylnaphthaIene
1,6-dimethyl-4-(1-methylethyl) naphthalene
DTXCID50119974
1,6-Dimethyl-4-Isopropyl Naphthalene
610-418-0
Vmojihdtvztgdo-uhfffaoysa-n
CHEBI:89476
AKOS006280705
LMPR0103330007
4-(1-methylethyl)-1,6-dimethylnaphthalene
1,6-dimethyl-4-(1-methylethyl)-naphthalene
NS00031790
G89257
Q2692437
- Baraza LD, Nkunya MH, et al. (2006). C18 tetraynoic fatty acids and essential oil composition of Mkilua fragrans. Natural Product Research,2006,20(2),187-193. [View] [PubMed]
- Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
- 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:
10225
Cas:
483-78-3
Zinc:
ZINC000002040470
Chebi:
89476
Nmrshiftdb2:
60018985
Comptox:
DTXSID40197483
CPRiL:
429901
SMILES: c1cccc(c12)cccc2
Level: 0
Mol. Weight: 198.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.5
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.22
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.68
- Plasma Protein Binding
- 43.03
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-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
- 8.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 3.4
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.11
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.67
- 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
- 4.72
- Rat (Acute)
- 1.76
- Rat (Chronic Oral)
- 1.96
- Fathead Minnow
- 4.52
- 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
- 290.69
- Hydration Free Energy
- -2.38
- Log(D) at pH=7.4
- 4.38
- Log(P)
- 5.88
- Log S
- -5.94
- Log(Vapor Pressure)
- -2.8
- Melting Point
- 13.73
- pKa Acid
- 12.51
- pKa Basic
- 7.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8679 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8679 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8034 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8034 |
| Gag-Pol polyprotein | P04585 | POL_HV1H2 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7773 |
| Gag-Pol polyprotein | P04585 | POL_HV1H2 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7773 |
| Albumin | P02769 | ALBU_BOVIN | Bos taurus | 3 | 0.7640 |
| Albumin | P02769 | ALBU_BOVIN | Bos taurus | 3 | 0.7640 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7621 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7621 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7426 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7426 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7366 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7366 |
| Chloramphenicol acetyltransferase | P62577 | CAT_ECOLX | Escherichia coli | 2 | 0.7353 |
| Chloramphenicol acetyltransferase | P62577 | CAT_ECOLX | Escherichia coli | 2 | 0.7353 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7310 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7310 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 2 | 0.7285 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 2 | 0.7285 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7175 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7175 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7159 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7159 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 2 | 0.7130 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 2 | 0.7130 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 3 | 0.7013 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 3 | 0.7013 |