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Gamboukokoenside A
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| 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)C[C@@H]([C@@H]([C@@]3(C)C(=O)O[C@@H]3OC[C@@H]([C@H]([C@H]3O)O)O)O)O)[C@@H]2CC(CC1)(C)C)C |
|---|---|
| InChI | InChI=1S/C35H56O10/c1-30(2)9-11-35(17-36)12-10-32(4)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)34(6,26(31)20(37)15-33(23,32)5)29(43)45-28-25(41)24(40)22(39)16-44-28/h7,19-28,36-42H,8-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,26+,27-,28-,31+,32+,33+,34-,35+/m0/s1 |
| InChIKey | YPBZWHXVEGSBDT-GVWIOYHMSA-N |
| Formula | C35H56O10 |
| HBA | 10 |
| HBD | 7 |
| MW | 636.82 |
| Rotatable Bonds | 3 |
| TPSA | 177.14 |
| LogP | 2.05 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 636.39 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gambeya boukokoensis | Sapotaceae | Plantae | 1671035 |
Showing of synonyms
Gamboukokoenside A
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C(CCC2)C(CC3)C2C(CC4)C3C(C=45)CCC6C5CCCC6
Level: 1
Mol. Weight: 636.82 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 636.82 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 636.82 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.08
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.11
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 12.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.71
- Plasma Protein Binding
- 94.93
- 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
- 0.98
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.8
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.48
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.01
- 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
- -24608.38
- Rat (Acute)
- 4.16
- Rat (Chronic Oral)
- 3.53
- Fathead Minnow
- 45.83
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 606.68
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.71
- Log(P)
- 2.52
- Log S
- -2.99
- Log(Vapor Pressure)
- -14.68
- Melting Point
- 229.99
- pKa Acid
- 5.39
- pKa Basic
- 6.45