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Embelinone
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
Canonical Smiles | O=C1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CCC(=O)C4(C)C |
---|---|
InChI | InChI=1S/C30H46O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21H,8-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29+,30-/m0/s1 |
InChIKey | LFGMPZUAVBUIDP-FMBAYFKISA-N |
Formula | C30H46O3 |
HBA | 3 |
HBD | 0 |
MW | 454.7 |
Rotatable Bonds | 0 |
TPSA | 43.37 |
LogP | 6.77 |
Number Rings | 6 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 33 |
Formal Charge | 0 |
Fraction CSP3 | 0.93 |
Exact Mass | 454.34 |
Number of Lipinski Rule Violations | 1 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
2 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
Showing of synonyms
Embelinone
Pubchem:
12114128
Zinc:
ZINC000033830904
No compound-protein relationship available.
SMILES: C1CCCC(C123)C4(OC2)C(CC3=O)C5C(CC4)C6C(CC5)CC(=O)CC6
Level: 0
Mol. Weight: 454.7 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.72
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.560
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.72
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.880
- Plasma Protein Binding
- 88.0
- 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
- 14.570
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.640
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.430
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.920
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -115.230
- Rat (Acute)
- 1.900
- Rat (Chronic Oral)
- 1.450
- Fathead Minnow
- 3.890
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 475.680
- Hydration Free Energy
- -2.530
- Log(D) at pH=7.4
- 5.960
- Log(P)
- 6.15
- Log S
- -5.98
- Log(Vapor Pressure)
- -8.06
- Melting Point
- 242.83
- pKa Acid
- 9.44
- pKa Basic
- 6.12