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Pallidioside A
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Cycloartane Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@]4([C@]5([C@@H]2[C@]2(C)C[C@@H]([C@@H]([C@@]2(C)CC5)[C@@H](CCC(=O)C(O)(C)C)C)O)C4)CC[C@@H](C3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C36H60O10/c1-18(8-9-24(40)32(4,5)44)25-19(38)15-34(7)29-20(45-30-28(43)27(42)26(41)21(16-37)46-30)14-22-31(2,3)23(39)10-11-35(22)17-36(29,35)13-12-33(25,34)6/h18-23,25-30,37-39,41-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,25+,26-,27+,28-,29+,30-,33-,34+,35-,36+/m1/s1 |
| InChIKey | LVRTUBGZISLEOB-FUUQTZGMSA-N |
| Formula | C36H60O10 |
| HBA | 10 |
| HBD | 7 |
| MW | 652.87 |
| Rotatable Bonds | 8 |
| TPSA | 177.14 |
| LogP | 2.31 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 652.42 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Oxyanthus pallidus | Rubiaceae | Plantae | 2708921 |
Showing of synonyms
Pallidioside A
Pubchem:
102263729
Zinc:
ZINC000255229143
No compound-protein relationship available.
SMILES: C1CCC(CC2)C1C3C(CC(C4(C235)C5)CCCC4)OC6CCCCO6
Level: 1
Mol. Weight: 652.87 g/mol
SMILES: C1CCCC(C1(C234)C2)CCC3C5C(CC4)CCC5
Level: 0
Mol. Weight: 652.87 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 652.87 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.64
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.120
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 24.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.740
- Plasma Protein Binding
- 100.23
- 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
- 0.480
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -5.120
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.000
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.500
- 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
- -46900.820
- Rat (Acute)
- 4.260
- Rat (Chronic Oral)
- 3.480
- Fathead Minnow
- 74.120
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 2431.010
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.820
- Log(P)
- 3.26
- Log S
- -3.61
- Log(Vapor Pressure)
- -47.1
- Melting Point
- 233.48
- pKa Acid
- 5.37
- pKa Basic
- 6.26
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8580 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.8366 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7463 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7410 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7210 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 4 | 0.7199 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7148 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7111 |