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1,5,12-trihydroxy-5-O-(2',3',6'-O-triacetyl-4'-O-angeloyl-beta-D-glucopyranosyl)-farsenol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside
| Canonical Smiles | OC/C=C(/CC(/C=C(\OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)/C(=C/C)/C)/CC/C=C(/CO)\C)C)\C |
|---|---|
| InChI | InChI=1S/C32H48O12/c1-9-22(5)31(38)44-28-27(18-39-23(6)35)43-32(30(41-25(8)37)29(28)40-24(7)36)42-26(12-10-11-20(3)17-34)16-21(4)15-19(2)13-14-33/h9,11,13,16,21,27-30,32-34H,10,12,14-15,17-18H2,1-8H3/b19-13+,20-11+,22-9+,26-16- |
| InChIKey | KAOBVTQISHZBLY-GYLQRSQTSA-N |
| Formula | C32H48O12 |
| HBA | 12 |
| HBD | 2 |
| MW | 624.72 |
| Rotatable Bonds | 16 |
| TPSA | 164.12 |
| LogP | 3.6 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 624.31 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Asteriscus pygmaeus | Asteraceae | Plantae | 56520 |
Showing of synonyms
1,5,12-trihydroxy-5-O-(2',3',6'-O-triacetyl-4'-O-angeloyl-beta-D-glucopyranosyl)-farsenol
- Ahmed AA (1992). Farnesol and thymol derivatives from Asteriscus pygmaeus.. Journal of Natural Products,1992,55(6),824-827. [View]
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 624.72 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.84
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.750
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 0.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.700
- Plasma Protein Binding
- 7.98
- 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
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.540
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.330
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.370
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 8.470
- 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
- -6398.270
- Rat (Acute)
- 2.130
- Rat (Chronic Oral)
- 2.520
- Fathead Minnow
- 21.460
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 380.210
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.180
- Log(P)
- 3.97
- Log S
- -4.79
- Log(Vapor Pressure)
- -10.99
- Melting Point
- 42.34
- pKa Acid
- 9.02
- pKa Basic
- 1.54
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 3 | 0.8746 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 3 | 0.8746 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8295 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8295 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7510 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7510 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7304 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7304 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7280 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7280 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7254 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7254 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7026 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7026 |