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Alpha-elemol-(alpha-xylopyranoside-triacetate)
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside
| Canonical Smiles | C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
|---|---|
| InChI | InChI=1S/C26H40O8/c1-10-26(9)12-11-19(13-20(26)15(2)3)25(7,8)34-24-23(33-18(6)29)22(32-17(5)28)21(14-30-24)31-16(4)27/h10,19-24H,1-2,11-14H2,3-9H3/t19-,20+,21-,22+,23-,24+,26-/m1/s1 |
| InChIKey | ZPOOSVJZTRZXBU-XOJNGUAZSA-N |
| Formula | C26H40O8 |
| HBA | 8 |
| HBD | 0 |
| MW | 480.6 |
| Rotatable Bonds | 8 |
| TPSA | 97.36 |
| LogP | 4.12 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 480.27 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Iphiona scabra | Asteraceae | Plantae | 211591 |
Showing of synonyms
Alpha-elemol-(alpha-xylopyranoside-triacetate)
- Aedel-Mogib M, Jakupovic J, et al. (1989). 10-epi-cubebolxyloside from Iphiona scabra. Phytochemistry,1989,28(8),2202-2203. [View]
No compound-protein relationship available.
SMILES: C1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 480.6 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 480.6 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 480.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.97
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.66
- Plasma Protein Binding
- 76.86
- 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
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.0
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.94
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.95
- 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
- -63.16
- Rat (Acute)
- 2.76
- Rat (Chronic Oral)
- 2.09
- Fathead Minnow
- 4.01
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 377.41
- Hydration Free Energy
- -2.89
- Log(D) at pH=7.4
- 3.06
- Log(P)
- 5.65
- Log S
- -5.71
- Log(Vapor Pressure)
- -7.64
- Melting Point
- 78.18
- pKa Acid
- 8.39
- pKa Basic
- 3.22
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8827 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8827 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8341 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8341 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7845 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7845 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7818 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7818 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7578 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7578 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7124 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7124 |