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Bafoudiosbulbin A
- 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]1OC(=O)[C@@]4(C1)[C@@]([C@@H]3C2)(C)C[C@@H](O4)c1cocc1 |
|---|---|
| InChI | InChI=1S/C21H22O8/c1-19-7-13(10-3-4-26-9-10)29-20(19)8-15(28-17(20)23)21-12(16(22)25-2)5-11(6-14(19)21)27-18(21)24/h3-4,9,11-15H,5-8H2,1-2H3/t11-,12+,13+,14-,15-,19-,20-,21-/m0/s1 |
| InChIKey | PBNLXMJXIOMYPT-KOUMIGABSA-N |
| Formula | C21H22O8 |
| HBA | 8 |
| HBD | 0 |
| MW | 402.4 |
| Rotatable Bonds | 2 |
| TPSA | 101.27 |
| LogP | 1.93 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 402.13 |
| 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 A
- 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:
101410701
No compound-protein relationship available.
SMILES: c1occc1C(O2)CC(C234)C5C6(C(C4)OC3=O)C(=O)OC(C5)CC6
Level: 1
Mol. Weight: 402.4 g/mol
SMILES: O1CCC(C123)C4C5(C(C3)OC2=O)C(=O)OC(C4)CC5
Level: 0
Mol. Weight: 402.4 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 402.4 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.96
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.790
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.600
- Plasma Protein Binding
- 50.02
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.470
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.190
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.700
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.710
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -46.410
- Rat (Acute)
- 4.550
- Rat (Chronic Oral)
- 2.190
- Fathead Minnow
- 3.940
- 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
- 430.090
- Hydration Free Energy
- -3.310
- Log(D) at pH=7.4
- 2.000
- Log(P)
- 1.75
- Log S
- -3.98
- Log(Vapor Pressure)
- -8.87
- Melting Point
- 201.63
- pKa Acid
- 7.56
- pKa Basic
- 3.93
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7952 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7694 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7467 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7365 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7252 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 2 | 0.7196 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7151 |
| Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 2 | 0.7144 |
| NAD(P) transhydrogenase subunit alpha part 1 | Q2RSB2 | PNTAA_RHORT | Rhodospirillum rubrum | 3 | 0.7046 |
| 2-phospho-L-lactate transferase | Q8PVT6 | COFD_METMA | Methanosarcina mazei | 2 | 0.7045 |