Select a section from the left sidebar
Duboscic acid B
- Family: Plantae - Tiliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | CO[C@H]1CCC2[C@@](C3=C1[C@]1(C)[C@H](O)C(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)C(=O)O)O |
|---|---|
| InChI | InChI=1S/C32H50O7/c1-27(2)16-17-32(26(37)38)15-10-18-23(31(32,6)24(27)34)19(39-7)8-9-20-28(18,3)13-11-21-29(20,4)14-12-22(33)30(21,5)25(35)36/h19-22,24,33-34H,8-17H2,1-7H3,(H,35,36)(H,37,38)/t19-,20?,21+,22+,24+,28-,29+,30+,31+,32-/m0/s1 |
| InChIKey | SOFXQFUZCUYVDB-NOPBNAPMSA-N |
| Formula | C32H50O7 |
| HBA | 5 |
| HBD | 4 |
| MW | 546.75 |
| Rotatable Bonds | 3 |
| TPSA | 124.29 |
| LogP | 5.43 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 546.36 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Duboscia macrocarpa | Tiliaceae | Plantae | 3105915 |
Showing of synonyms
Duboscic acid B
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(=C23)CCCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 546.75 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.71
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.180
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.220
- Plasma Protein Binding
- 94.81
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.730
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.620
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.110
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.460
- Micronucleos
- Safe
- 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
- Toxic
- T. Pyriformis
- -1317.600
- Rat (Acute)
- 2.170
- Rat (Chronic Oral)
- 1.840
- Fathead Minnow
- 3.120
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 454.810
- Hydration Free Energy
- -3.020
- Log(D) at pH=7.4
- 0.530
- Log(P)
- 4.53
- Log S
- -5.36
- Log(Vapor Pressure)
- -12.66
- Melting Point
- 295.58
- pKa Acid
- 3.48
- pKa Basic
- 7.67
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7960 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7882 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7680 |