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Plectranthroyleanone B
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
Canonical Smiles | COC(CC1=C(O)C(=O)C2=C(C1=O)[C@H](OC)[C@H]([C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)CO)OC(=O)C)O)C |
---|---|
InChI | InChI=1S/C24H34O9/c1-11(31-5)9-13-17(27)15-16(19(29)18(13)28)23(3)8-7-14(33-12(2)26)24(4,10-25)22(23)20(30)21(15)32-6/h11,14,20-22,25,28,30H,7-10H2,1-6H3/t11?,14-,20+,21-,22+,23+,24-/m0/s1 |
InChIKey | WRIGUJSPRGEYKJ-CBBWZIHRSA-N |
Formula | C24H34O9 |
HBA | 9 |
HBD | 3 |
MW | 466.53 |
Rotatable Bonds | 6 |
TPSA | 139.59 |
LogP | 1.41 |
Number Rings | 3 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 33 |
Formal Charge | 0 |
Fraction CSP3 | 0.71 |
Exact Mass | 466.22 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Plectranthus africanus | Lamiaceae | Plantae | 2485366 |
Showing of synonyms
Plectranthroyleanone B
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C(=C12)CCC3C2CCCC3
Level: 0
Mol. Weight: 466.53 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.74
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.820
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.58
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.540
- Plasma Protein Binding
- 70.33
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- 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
- 7.810
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.760
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.860
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.100
- 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
- -61.470
- Rat (Acute)
- 3.780
- Rat (Chronic Oral)
- 2.960
- Fathead Minnow
- 4.030
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 452.010
- Hydration Free Energy
- -2.980
- Log(D) at pH=7.4
- 1.420
- Log(P)
- 1.47
- Log S
- -2.43
- Log(Vapor Pressure)
- -8.56
- Melting Point
- 156.09
- pKa Acid
- 4.54
- pKa Basic
- 2.55
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7671 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7105 |
Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 4 | 0.7021 |