Select a section from the left sidebar
Bafoudiosbulbin G
- Family: Plantae - Dipterocarpaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Clerodane Diterpene
| Canonical Smiles | COC(=O)[C@H]1C[C@@H]2OC(=O)[C@@]31[C@@H](OC(=O)C)C[C@@]1([C@@]([C@@H]3C2)(C)C[C@H](OC1=O)c1cocc1)O |
|---|---|
| InChI | InChI=1S/C23H26O10/c1-11(24)31-17-9-22(28)19(26)33-15(12-4-5-30-10-12)8-21(22,2)16-7-13-6-14(18(25)29-3)23(16,17)20(27)32-13/h4-5,10,13-17,28H,6-9H2,1-3H3/t13-,14+,15-,16-,17-,21-,22+,23+/m0/s1 |
| InChIKey | ZCLDOCOCRYIXPM-DLFFCRIQSA-N |
| Formula | C23H26O10 |
| HBA | 10 |
| HBD | 1 |
| MW | 462.45 |
| Rotatable Bonds | 3 |
| TPSA | 138.57 |
| LogP | 1.45 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 462.15 |
| 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 G
- 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]
No compound-protein relationship available.
SMILES: c1occc1C(C2)OC(=O)C(CC3)C2C(C345)CC(CC5)OC4=O
Level: 1
Mol. Weight: 462.45 g/mol
SMILES: O=C1OC(CC2)CC(C123)C4C(CC3)C(=O)OCC4
Level: 0
Mol. Weight: 462.45 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 462.45 g/mol
Antibacterial
Antifungal
Absorption
- Caco-2 (logPapp)
- -5.33
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.830
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.97
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.490
- Plasma Protein Binding
- 57.26
- 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
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.730
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.400
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.050
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.820
- 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
- -169.110
- Rat (Acute)
- 4.800
- Rat (Chronic Oral)
- 2.540
- Fathead Minnow
- 4.050
- 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
- 433.430
- Hydration Free Energy
- -2.870
- Log(D) at pH=7.4
- 1.390
- Log(P)
- 1.23
- Log S
- -3.93
- Log(Vapor Pressure)
- -9.74
- Melting Point
- 220.61
- pKa Acid
- 6.58
- pKa Basic
- 3.6
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7998 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7951 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7813 |
| Purine nucleoside phosphorylase | Q8I3X4 | Q8I3X4_PLAF7 | Plasmodium falciparum | 3 | 0.7766 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7700 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7523 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7400 |
| Multidrug efflux pump subunit AcrB | P31224 | ACRB_ECOLI | Escherichia coli | 3 | 0.7384 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7286 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 2 | 0.7273 |
| Chloramphenicol 3-O phosphotransferase | Q56148 | CPT_STRVP | Streptomyces venezuelae | 3 | 0.7270 |
| histone deacetylase | A5H660 | A5H660_SCHMA | Schistosoma mansoni | 3 | 0.7159 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7132 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP9 | DEOD_ECO57 | Escherichia coli O157:H7 | 3 | 0.7060 |
| Purine nucleoside phosphorylase DeoD-type | Q5EEL8 | DEOD_BACCE | Bacillus cereus | 3 | 0.7034 |
| ABC-type polar amino acid transport system, ATPase component | Q8RCC2 | Q8RCC2_CALS4 | Caldanaerobacter subterraneus subsp. tengcongensis | 2 | 0.7032 |
| Purine nucleoside phosphorylase DeoD-type | Q5EEL8 | DEOD_BACCE | Bacillus cereus | 3 | 0.7021 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7020 |