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Bafoudiosbulbin B
- Family: Plantae - Dipterocarpaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Clerodane Diterpene
| Canonical Smiles | O=C1OC2C[C@H]1[C@]13CC[C@@]4([C@]([C@@H]3C2)(COC1=O)C[C@H](OC4=O)c1cocc1)O |
|---|---|
| InChI | InChI=1S/C20H20O8/c21-15-12-5-11(27-15)6-14-18-7-13(10-1-4-25-8-10)28-17(23)20(18,24)3-2-19(12,14)16(22)26-9-18/h1,4,8,11-14,24H,2-3,5-7,9H2/t11?,12-,13+,14+,18+,19+,20-/m1/s1 |
| InChIKey | YBOKWWYNFCUGGA-STSLZHCZSA-N |
| Formula | C20H20O8 |
| HBA | 8 |
| HBD | 1 |
| MW | 388.37 |
| Rotatable Bonds | 1 |
| TPSA | 112.27 |
| LogP | 1.27 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 388.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dioscorea bulbifera | Dioscoreaceae | Plantae | 35874 |
| 2 | Monotes kerstingii | Dipterocarpaceae | Plantae | 2029430 |
Showing of synonyms
Bafoudiosbulbin B
- Kuete V, Betrandteponno R, et al. (2012). Antibacterial activities of the extracts, fractions and compounds from Dioscorea bulbifera.. BMC complementary and alternative medicine,2012, 12, 228. [View] [PubMed]
- Fotso GW, Mogue Kamdem L, et al. (2019). Antimicrobial secondary metabolites from the stem barks and leaves of Monotes kerstingii Gilg (Dipterocarpaceae).. Fitoterapia,2019, 137, 104239. [View] [PubMed]
Pubchem:
102479349
No compound-protein relationship available.
SMILES: c1occc1C(C2)OC(=O)C(CC3)C2(COC4=O)C5CC(C6)OC(=O)C6C345
Level: 1
Mol. Weight: 388.37 g/mol
SMILES: C123C4C(=O)OC(C4)CC2C5(COC1=O)C(CC3)C(=O)OCC5
Level: 0
Mol. Weight: 388.37 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 388.37 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.11
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.68
- Plasma Protein Binding
- 43.25
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-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
- 5.01
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.83
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.0
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.74
- 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
- -27.67
- Rat (Acute)
- 4.97
- Rat (Chronic Oral)
- 2.13
- Fathead Minnow
- 4.0
- 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
- 455.48
- Hydration Free Energy
- -4.42
- Log(D) at pH=7.4
- 0.85
- Log(P)
- 0.23
- Log S
- -4.68
- Log(Vapor Pressure)
- -10.1
- Melting Point
- 292.72
- pKa Acid
- 6.87
- pKa Basic
- 4.95
No predicted protein targets found for this compound.