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Aitchisonide B
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene Glycoside
| Canonical Smiles | OCC1=C[C@@H]([C@H]2[C@@H]1C(OC=C2C(=O)OC)OC1OC(CO)C(C(C1O)O)O)O |
|---|---|
| InChI | InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9?,10+,11-,12?,13?,14?,16?,17?/m0/s1 |
| InChIKey | WSGPLSDARZNMCW-NDQCKVTOSA-N |
| Formula | C17H24O11 |
| HBA | 11 |
| HBD | 6 |
| MW | 404.37 |
| Rotatable Bonds | 5 |
| TPSA | 175.37 |
| LogP | -3.26 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 404.13 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium multiflorum | Rubiaceae | Plantae | 271244 |
Showing of synonyms
Aitchisonide B
No compound-protein relationship available.
SMILES: C1=CCC(C12)C=COC2OC3CCCCO3
Level: 1
Mol. Weight: 404.37 g/mol
SMILES: C1=CCC(C12)C=COC2
Level: 0
Mol. Weight: 404.37 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 404.37 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.76
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.21
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.52
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.56
- Plasma Protein Binding
- 26.92
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.8
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.7
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.95
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.68
- 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
- -10.73
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 3.46
- Fathead Minnow
- 3.22
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 465.76
- Hydration Free Energy
- -13.38
- Log(D) at pH=7.4
- -0.99
- Log(P)
- -2.21
- Log S
- -0.78
- Log(Vapor Pressure)
- -12.39
- Melting Point
- 159.51
- pKa Acid
- 4.01
- pKa Basic
- 3.43
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.9029 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8470 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8237 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8083 |