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12-methylcarnosol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Phenolic
- Subclass: Phenolic Diterpene
| Canonical Smiles | COc1c(O)c2c(cc1C(C)C)[C@H]1OC(=O)C32CCCC(C3C1)(C)C |
|---|---|
| InChI | InChI=1S/C21H28O4/c1-11(2)12-9-13-14-10-15-20(3,4)7-6-8-21(15,19(23)25-14)16(13)17(22)18(12)24-5/h9,11,14-15,22H,6-8,10H2,1-5H3/t14-,15?,21?/m0/s1 |
| InChIKey | SLKLTLJLWMEJLZ-VEBLATHCSA-N |
| Formula | C21H28O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 344.45 |
| Rotatable Bonds | 2 |
| TPSA | 55.76 |
| LogP | 4.59 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 344.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia officinalis | Lamiaceae | Plantae | 38868 |
Showing of synonyms
12-methylcarnosol
HY-N12491
CS-0911733
Pubchem:
101148930
No compound-protein relationship available.
SMILES: c1cccc(c1C234)C(OC2=O)CC3CCCC4
Level: 0
Mol. Weight: 344.45 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.7
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.630
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.980
- Plasma Protein Binding
- 62.15
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.690
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.930
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.330
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.920
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.210
- Rat (Acute)
- 2.230
- Rat (Chronic Oral)
- 2.540
- Fathead Minnow
- 4.360
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 387.740
- Hydration Free Energy
- -5.550
- Log(D) at pH=7.4
- 3.900
- Log(P)
- 4.81
- Log S
- -5.28
- Log(Vapor Pressure)
- -6.39
- Melting Point
- 123.83
- pKa Acid
- 8.84
- pKa Basic
- 5.68
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7779 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7221 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7167 |