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Ent-18-acetoxy-3beta,7alpha,17-trihydroxy-15beta,16beta-epoxykaurane
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | OC[C@]12O[C@@H]2[C@@]23C[C@H]1CCC3[C@]1(C(C[C@@H]2O)[C@@](C)(COC(=O)C)[C@@H](CC1)O)C |
|---|---|
| InChI | InChI=1S/C22H34O6/c1-12(24)27-11-20(3)15-8-17(26)21-9-13(22(10-23)18(21)28-22)4-5-14(21)19(15,2)7-6-16(20)25/h13-18,23,25-26H,4-11H2,1-3H3/t13-,14?,15?,16-,17+,18-,19+,20-,21-,22+/m1/s1 |
| InChIKey | RZWRJIIJVUJQGK-VCVJCKPFSA-N |
| Formula | C22H34O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 394.51 |
| Rotatable Bonds | 3 |
| TPSA | 99.52 |
| LogP | 1.64 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 394.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sideritis moorei | Lamiaceae | Plantae | 3394641 |
Showing of synonyms
Ent-18-acetoxy-3beta,7alpha,17-trihydroxy-15beta,16beta-epoxykaurane
Pubchem:
162976625
No compound-protein relationship available.
SMILES: C123C4C(O4)C(C1)CCC2C5C(CC3)CCCC5
Level: 0
Mol. Weight: 394.51 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.22
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.73
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.82
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.18
- Plasma Protein Binding
- 42.66
- 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
- Non-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
- 13.07
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.8
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.46
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.12
- Micronucleos
- Toxic
- 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
- -19.58
- Rat (Acute)
- 3.43
- Rat (Chronic Oral)
- 1.95
- Fathead Minnow
- 3.81
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 464.38
- Hydration Free Energy
- -5.3
- Log(D) at pH=7.4
- 1.28
- Log(P)
- 1.38
- Log S
- -3.02
- Log(Vapor Pressure)
- -8.32
- Melting Point
- 167.82
- pKa Acid
- 6.02
- pKa Basic
- 6.23
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 4 | 0.7611 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 4 | 0.7611 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7555 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7555 |