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Ent-3beta-acetoxy-7alpha,17,18-dihydroxy-15beta,16beta-epoxykaurane
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | OC[C@@]1(C)[C@@H](CC[C@@]2(C1C[C@H](O)[C@]13C2CC[C@H](C1)[C@]1([C@@H]3O1)CO)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C22H34O6/c1-12(25)27-17-6-7-19(2)14-5-4-13-9-21(14,18-22(13,11-24)28-18)16(26)8-15(19)20(17,3)10-23/h13-18,23-24,26H,4-11H2,1-3H3/t13-,14?,15?,16+,17-,18-,19+,20-,21-,22+/m1/s1 |
| InChIKey | QQJZBNLXXCQLKO-GZSKSVGUSA-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-3beta-acetoxy-7alpha,17,18-dihydroxy-15beta,16beta-epoxykaurane
Pubchem:
162887989
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
- -2.59
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.25
- Plasma Protein Binding
- 42.14
- 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
- 12.83
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.68
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.34
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.55
- 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
- -20.24
- Rat (Acute)
- 2.88
- Rat (Chronic Oral)
- 2.01
- Fathead Minnow
- 3.77
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 469.75
- Hydration Free Energy
- -5.75
- Log(D) at pH=7.4
- 1.44
- Log(P)
- 1.46
- Log S
- -3.14
- Log(Vapor Pressure)
- -8.61
- Melting Point
- 169.47
- pKa Acid
- 6.38
- pKa Basic
- 7.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8805 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8805 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7245 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7245 |