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Diacetyl-12-epi-montanin D
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Neo-Clerodane Diterpenoid
| Canonical Smiles | CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@H]3[C@]41CO[C@@]4(CCC3)OC(=O)C)C[C@@H](OC2=O)c1cocc1 |
|---|---|
| InChI | InChI=1S/C23H28O8/c1-13-9-19(29-14(2)24)22-12-28-23(22,31-15(3)25)7-4-5-18(22)21(13)10-17(30-20(21)26)16-6-8-27-11-16/h6,8,11,13,17-19H,4-5,7,9-10,12H2,1-3H3/t13-,17-,18-,19-,21-,22+,23+/m1/s1 |
| InChIKey | HZBPATNOHAQRFH-LKEVIOBCSA-N |
| Formula | C23H28O8 |
| HBA | 8 |
| HBD | 0 |
| MW | 432.47 |
| Rotatable Bonds | 3 |
| TPSA | 101.27 |
| LogP | 3.3 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 432.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Teucrium maghrebinum | Lamiaceae | Plantae | 21896 |
Showing of synonyms
Diacetyl-12-epi-montanin D
No compound-protein relationship available.
SMILES: C1OC(C123)CCCC2C4(CCC3)C(=O)OC(C4)c5ccoc5
Level: 1
Mol. Weight: 432.47 g/mol
SMILES: C1OC(C123)CCCC2C4(CCC3)C(=O)OCC4
Level: 0
Mol. Weight: 432.47 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 432.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.96
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.87
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.93
- Plasma Protein Binding
- 57.21
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.04
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.27
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.5
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -64.19
- Rat (Acute)
- 4.33
- Rat (Chronic Oral)
- 2.0
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 437.78
- Hydration Free Energy
- -2.7
- Log(D) at pH=7.4
- 2.02
- Log(P)
- 1.77
- Log S
- -4.77
- Log(Vapor Pressure)
- -8.45
- Melting Point
- 188.7
- pKa Acid
- 8.03
- pKa Basic
- 5.12
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.9382 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7356 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7061 |