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Gamboukokoenside B
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]3[C@]4(C)CCC(=O)[C@@]3(C)C(=O)O[C@@H]3OC[C@@H]([C@H]([C@H]3O)O)O)[C@@H]2CC(CC1)(C)C)C |
|---|---|
| InChI | InChI=1S/C35H54O9/c1-30(2)11-13-35(18-36)14-12-32(4)19(20(35)15-30)7-8-23-31(3)10-9-24(39)34(6,27(31)21(37)16-33(23,32)5)29(42)44-28-26(41)25(40)22(38)17-43-28/h7,20-23,25-28,36-38,40-41H,8-18H2,1-6H3/t20-,21+,22-,23+,25+,26+,27+,28-,31+,32+,33+,34+,35+/m0/s1 |
| InChIKey | OZJBGTJJVJYLTA-RJSQLBBMSA-N |
| Formula | C35H54O9 |
| HBA | 9 |
| HBD | 5 |
| MW | 618.81 |
| Rotatable Bonds | 3 |
| TPSA | 153.75 |
| LogP | 3.28 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 618.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gambeya boukokoensis | Sapotaceae | Plantae | 1671035 |
Showing of synonyms
Gamboukokoenside B
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C(C(=O)CC2)C(CC3)C2C(CC4)C3C(C=45)CCC6C5CCCC6
Level: 1
Mol. Weight: 618.81 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(=O)CC5
Level: 0
Mol. Weight: 618.81 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 618.81 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.58
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.87
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 7.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.84
- Plasma Protein Binding
- 97.07
- 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
- 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
- Non-Inhibitor
Excretion
- Clearance
- 0.9
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.34
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.24
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.89
- Micronucleos
- Toxic
- 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
- -16978.73
- Rat (Acute)
- 3.92
- Rat (Chronic Oral)
- 3.11
- Fathead Minnow
- 36.65
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 409.01
- Hydration Free Energy
- -2.93
- Log(D) at pH=7.4
- 4.14
- Log(P)
- 2.81
- Log S
- -3.92
- Log(Vapor Pressure)
- -13.68
- Melting Point
- 246.17
- pKa Acid
- 6.21
- pKa Basic
- 5.97
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8488 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7594 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 4 | 0.7210 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 3 | 0.7100 |