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Cyphostemmic acid B
- Family: Plantae - Vitaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OC[C@H]1[C@H](O)C(C2[C@@]1(C)C1CCC3[C@@]([C@@]1(CC2)C)(CO)CC[C@@]1(C3[C@@H](CC1)C(=C)C)C(=O)O)(C)C |
|---|---|
| InChI | InChI=1S/C30H48O5/c1-17(2)18-9-12-29(25(34)35)13-14-30(16-32)19(23(18)29)7-8-22-27(30,5)11-10-21-26(3,4)24(33)20(15-31)28(21,22)6/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19?,20-,21?,22?,23?,24-,27+,28-,29-,30-/m0/s1 |
| InChIKey | VSZHYEJHFMOKBY-CFNWBEDGSA-N |
| Formula | C30H48O5 |
| HBA | 4 |
| HBD | 4 |
| MW | 488.71 |
| Rotatable Bonds | 4 |
| TPSA | 97.99 |
| LogP | 4.89 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 488.35 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cyphostemma adenocaule | Vitaceae | Plantae | 1236437 |
Showing of synonyms
Cyphostemmic acid B
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CCC4C5C(CCC5)CCC34
Level: 0
Mol. Weight: 488.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.61
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.970
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.93
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.580
- Plasma Protein Binding
- 79.78
- 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
- 4.210
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.720
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.120
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.960
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -303.850
- Rat (Acute)
- 2.640
- Rat (Chronic Oral)
- 2.850
- Fathead Minnow
- 3.970
- 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
- 476.990
- Hydration Free Energy
- -2.840
- Log(D) at pH=7.4
- 2.960
- Log(P)
- 3.94
- Log S
- -4.85
- Log(Vapor Pressure)
- -10.51
- Melting Point
- 251.61
- pKa Acid
- 4.87
- pKa Basic
- 7.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.8068 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7839 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7559 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 3 | 0.7432 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7366 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7139 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7032 |