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13alpha-epi-dioxiabiet-8(14)-en-18-ol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | OC[C@]1(C)CCC[C@]2([C@H]1CCC1=C[C@@]3(CC[C@]21OO3)C(C)C)C |
|---|---|
| InChI | InChI=1S/C20H32O3/c1-14(2)19-10-11-20(23-22-19)15(12-19)6-7-16-17(3,13-21)8-5-9-18(16,20)4/h12,14,16,21H,5-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1 |
| InChIKey | NVECILAMICWAEO-VYJAJWGXSA-N |
| Formula | C20H32O3 |
| HBA | 3 |
| HBD | 1 |
| MW | 320.47 |
| Rotatable Bonds | 2 |
| TPSA | 38.69 |
| LogP | 4.4 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 320.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hyptis suaveolens | Lamiaceae | Plantae | 204129 |
Showing of synonyms
13alpha-epi-dioxiabiet-8(14)-en-18-ol
- Chukwujekwu JC, Smith P, et al. (2005). Antiplasmodial diterpenoid from the leaves of Hyptis suaveolens. Journal of Ethnopharmacology,2005,102(2),295-297. [View]
Pubchem:
11267184
Zinc:
ZINC000085665858
No compound-protein relationship available.
SMILES: C1CC(OO2)C=C(C123)CCC4C3CCCC4
Level: 0
Mol. Weight: 320.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.64
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.4
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.85
- Plasma Protein Binding
- 52.37
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 21.32
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.31
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.89
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.22
- 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
- -1.79
- Rat (Acute)
- 1.83
- Rat (Chronic Oral)
- 1.15
- Fathead Minnow
- 3.88
- 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
- 359.27
- Hydration Free Energy
- -3.73
- Log(D) at pH=7.4
- 3.84
- Log(P)
- 4.68
- Log S
- -4.64
- Log(Vapor Pressure)
- -6.08
- Melting Point
- 129.64
- pKa Acid
- 11.16
- pKa Basic
- 7.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7868 |
| Gastrotropin | P51161 | FABP6_HUMAN | Homo sapiens | 3 | 0.7628 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7302 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7219 |