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Pallidioside B
- 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](CC[C@@H](C(O)(C)C)O)C)O)C4)CC[C@@H](C3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O |
---|---|
InChI | InChI=1S/C36H62O10/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/h18-30,37-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,24+,25+,26-,27+,28-,29+,30-,33-,34+,35-,36+/m1/s1 |
InChIKey | GYNPLPULVIGPCZ-LAENPHTNSA-N |
Formula | C36H62O10 |
HBA | 10 |
HBD | 8 |
MW | 654.88 |
Rotatable Bonds | 8 |
TPSA | 180.3 |
LogP | 2.1 |
Number Rings | 6 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 46 |
Formal Charge | 0 |
Fraction CSP3 | 1.0 |
Exact Mass | 654.43 |
Number of Lipinski Rule Violations | 2 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Oxyanthus pallidus | Rubiaceae | Plantae | 2708921 |
Showing of synonyms
Pallidioside B
Pubchem:
102263730
Zinc:
ZINC000255214332
No compound-protein relationship available.
SMILES: C1CCC(CC2)C1C3C(CC(C4(C235)C5)CCCC4)OC6CCCCO6
Level: 1
Mol. Weight: 654.88 g/mol
SMILES: C1CCCC(C1(C234)C2)CCC3C5C(CC4)CCC5
Level: 0
Mol. Weight: 654.88 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 654.88 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.77
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.180
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 24.93
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.670
- Plasma Protein Binding
- 97.86
- 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
- 0.600
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -5.680
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.180
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.420
- 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
- Safe
- T. Pyriformis
- -46902.480
- Rat (Acute)
- 4.600
- Rat (Chronic Oral)
- 3.470
- Fathead Minnow
- 73.200
- 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
- 2493.140
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.720
- Log(P)
- 2.91
- Log S
- -3.42
- Log(Vapor Pressure)
- -44.57
- Melting Point
- 237.72
- pKa Acid
- 5.42
- pKa Basic
- 6.55
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7054 |