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Bafoudiosbulbin C
- Family: Plantae - Dipterocarpaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Clerodane Diterpene
| Canonical Smiles | COC(=O)C[C@@]12CC[C@]34[C@@]([C@@H]2C[C@H]2C=C1C(O2)O3)(C)C[C@H](OC4=O)c1cocc1 |
|---|---|
| InChI | InChI=1S/C22H24O7/c1-20-9-15(12-3-6-26-11-12)28-19(24)22(20)5-4-21(10-17(23)25-2)14-7-13(8-16(20)21)27-18(14)29-22/h3,6-7,11,13,15-16,18H,4-5,8-10H2,1-2H3/t13-,15+,16+,18?,20+,21+,22+/m1/s1 |
| InChIKey | YHQWUJYDMROXOO-MCMGUQAASA-N |
| Formula | C22H24O7 |
| HBA | 7 |
| HBD | 0 |
| MW | 400.43 |
| Rotatable Bonds | 3 |
| TPSA | 84.2 |
| LogP | 3.06 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 400.15 |
| 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 C
- 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:
101434898
No compound-protein relationship available.
SMILES: c1occc1C(OC2=O)CC(C234)C5C(CC3)C=6C(O4)OC(C6)C5
Level: 1
Mol. Weight: 400.43 g/mol
SMILES: C1C(C2)OC(O3)C=1C(CC4)C2C(C345)CCOC5=O
Level: 0
Mol. Weight: 400.43 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 400.43 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.99
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.940
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.07
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.940
- Plasma Protein Binding
- 48.08
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.750
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.120
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.400
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.660
- 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
- -42.100
- Rat (Acute)
- 4.560
- Rat (Chronic Oral)
- 2.110
- Fathead Minnow
- 3.960
- 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
- 442.540
- Hydration Free Energy
- -3.410
- Log(D) at pH=7.4
- 2.520
- Log(P)
- 2.34
- Log S
- -4.82
- Log(Vapor Pressure)
- -8.46
- Melting Point
- 213.73
- pKa Acid
- 7.2
- pKa Basic
- 5.01
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9010 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.8812 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.8733 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.8073 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7932 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7838 |
| Class B acid phosphatase | Q540U1 | APHA_SALTM | Salmonella typhimurium | 2 | 0.7834 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7793 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7608 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7469 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 2 | 0.7401 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7363 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7162 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7115 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7070 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 2 | 0.7020 |
| Alanine racemase | Q180W0 | Q180W0_CLOD6 | Clostridioides difficile | 2 | 0.7008 |