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Ent-kauran-16beta-ol
- Family: Plantae - Rutaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Kaurane Diterpene
| Canonical Smiles | C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C |
|---|---|
| InChI | InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20-/m1/s1 |
| InChIKey | FZSRMADKTOBCNT-IVPKFJTLSA-N |
| Formula | C20H34O |
| HBA | 1 |
| HBD | 1 |
| MW | 290.49 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 5.17 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 290.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zanthoxylum leprieurii | Rutaceae | Plantae | 992815 |
Showing of synonyms
Ent-kauran-16beta-ol
(13alpha,16beta)-kauran-16-ol
Phyllocladan-16alpha-ol
SCHEMBL16335450
CHEBI:53643
(1R,4S,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
- Guetchueng ST, Nahar L, et al. (2017). Kaurane diterpenes from the fruits of Zanthoxylum leprieurii (Rutaceae). Rec. Nat. Prod., (2017), 11(3) 304-309. [View]
Pubchem:
12302786
Zinc:
ZINC000100080945
No compound-protein relationship available.
SMILES: C1CC(C2)CCC(C123)C4C(CC3)CCCC4
Level: 0
Mol. Weight: 290.49 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.26
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.1
- Plasma Protein Binding
- 67.11
- 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
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-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
- 16.83
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.65
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.12
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.97
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- 0.22
- Rat (Acute)
- 1.71
- Rat (Chronic Oral)
- 1.39
- Fathead Minnow
- 3.85
- 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
- 342.98
- Hydration Free Energy
- -1.07
- Log(D) at pH=7.4
- 5.21
- Log(P)
- 5.24
- Log S
- -5.67
- Log(Vapor Pressure)
- -5.45
- Melting Point
- 159.56
- pKa Acid
- 12.51
- pKa Basic
- 9.42
No predicted protein targets found for this compound.