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Plectranthroyleanone C
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
Canonical Smiles | CO[C@H]1C2=C(C(=O)C(=C(C2=O)CC(O)C)O)[C@@]2([C@@H]([C@@H]1O)[C@@](C)(CO)[C@H](CC2)OC(=O)C)C |
---|---|
InChI | InChI=1S/C23H32O9/c1-10(25)8-12-16(27)14-15(18(29)17(12)28)22(3)7-6-13(32-11(2)26)23(4,9-24)21(22)19(30)20(14)31-5/h10,13,19-21,24-25,28,30H,6-9H2,1-5H3/t10?,13-,19+,20-,21+,22+,23-/m0/s1 |
InChIKey | UFHKUQHXPJHSQN-UQUWMYRISA-N |
Formula | C23H32O9 |
HBA | 9 |
HBD | 4 |
MW | 452.5 |
Rotatable Bonds | 5 |
TPSA | 150.59 |
LogP | 0.75 |
Number Rings | 3 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 32 |
Formal Charge | 0 |
Fraction CSP3 | 0.7 |
Exact Mass | 452.2 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Plectranthus africanus | Lamiaceae | Plantae | 2485366 |
Showing of synonyms
Plectranthroyleanone C
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C(=C12)CCC3C2CCCC3
Level: 0
Mol. Weight: 452.5 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.01
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.860
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.580
- Plasma Protein Binding
- 67.22
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.340
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.410
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.890
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.610
- 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
- -34.370
- Rat (Acute)
- 3.790
- Rat (Chronic Oral)
- 3.100
- Fathead Minnow
- 4.060
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 480.210
- Hydration Free Energy
- -5.040
- Log(D) at pH=7.4
- 0.900
- Log(P)
- 0.72
- Log S
- -2.03
- Log(Vapor Pressure)
- -8.97
- Melting Point
- 160.0
- pKa Acid
- 4.65
- pKa Basic
- 4.29