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Plectranthroyleanone A
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
Canonical Smiles | COC(CC1=C(O)C(=O)C2=C(C1=O)C=C[C@@H]1[C@]2(C)C[C@H](O)CC1(C)C)C |
---|---|
InChI | InChI=1S/C21H28O5/c1-11(26-5)8-14-17(23)13-6-7-15-20(2,3)9-12(22)10-21(15,4)16(13)19(25)18(14)24/h6-7,11-12,15,22,24H,8-10H2,1-5H3/t11?,12-,15+,21+/m1/s1 |
InChIKey | HGSROJXWBJBYOV-BTWVBBOZSA-N |
Formula | C21H28O5 |
HBA | 5 |
HBD | 2 |
MW | 360.45 |
Rotatable Bonds | 3 |
TPSA | 83.83 |
LogP | 3.05 |
Number Rings | 3 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 26 |
Formal Charge | 0 |
Fraction CSP3 | 0.62 |
Exact Mass | 360.19 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Plectranthus africanus | Lamiaceae | Plantae | 2485366 |
Showing of synonyms
Plectranthroyleanone A
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C(=C12)C3C(C=C2)CCCC3
Level: 0
Mol. Weight: 360.45 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.37
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.620
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.850
- Plasma Protein Binding
- 73.79
- 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
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.840
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.640
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.320
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.660
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 0.230
- Rat (Acute)
- 3.270
- Rat (Chronic Oral)
- 2.220
- Fathead Minnow
- 4.070
- 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
- 411.460
- Hydration Free Energy
- -8.220
- Log(D) at pH=7.4
- 2.690
- Log(P)
- 2.84
- Log S
- -3.48
- Log(Vapor Pressure)
- -6.54
- Melting Point
- 148.67
- pKa Acid
- 5.02
- pKa Basic
- 2.34
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 3 | 0.7857 |
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7529 |
Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7522 |
Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7409 |
Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7371 |
Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 3 | 0.7237 |