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Tamarixol
- Family: Plantae - Arecaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | OC[C@]12CC[C@@H]3C([C@H]2[C@H]([C@@H](C(=C)C1)C)C)CC[C@H]1[C@@]3(C)CCC2[C@]1(C)CC[C@H](C2(C)C)O |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-26,31-32H,1,8-17H2,2-7H3/t19-,20+,21?,22-,23?,24+,25-,26-,28+,29+,30+/m1/s1 |
| InChIKey | SEMDMGSTKZEUNY-DSNHVYDHSA-N |
| Formula | C30H50O2 |
| HBA | 2 |
| HBD | 2 |
| MW | 442.73 |
| Rotatable Bonds | 1 |
| TPSA | 40.46 |
| LogP | 6.85 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 442.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sabal palmetto | Arecaceae | Plantae | — |
Showing of synonyms
Tamarixol
119708-41-7
D-Friedours-14-ene-3,28-diol, (3alpha)-
(3R,6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-2,3,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
DTXSID80923086
8a-(Hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidenedocosahydropicen-3-ol
Pubchem:
195318
Cas:
119708-41-7
No compound-protein relationship available.
SMILES: C1CC(=C)CC(CC2)C1C3CCC(C4C23)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 442.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.82
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.49
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.67
- Plasma Protein Binding
- 79.15
- 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
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.15
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.88
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.53
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -67.77
- Rat (Acute)
- 2.51
- Rat (Chronic Oral)
- 1.66
- 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
- 411.25
- Hydration Free Energy
- -2.66
- Log(D) at pH=7.4
- 6.87
- Log(P)
- 6.78
- Log S
- -6.79
- Log(Vapor Pressure)
- -9.01
- Melting Point
- 223.0
- pKa Acid
- 12.39
- pKa Basic
- 8.05