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1,2-tridecanediol-1-O-alpha-L-5’-acetylarabinofuranoside
- Family: Burseraceae
- Kingdom: Plantae
-
Class: Fatty Alcohol
- Subclass: Fatty Alcohol Glycoside
| Canonical Smiles | CCCCCCCCCCCC(CO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COC(=O)C)O |
|---|---|
| InChI | InChI=1S/C20H38O7/c1-3-4-5-6-7-8-9-10-11-12-16(22)13-26-20-19(24)18(23)17(27-20)14-25-15(2)21/h16-20,22-24H,3-14H2,1-2H3/t16?,17-,18-,19+,20+/m0/s1 |
| InChIKey | AAYSDBVXMGHZAL-SPACUTFJSA-N |
| Formula | C20H38O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 390.52 |
| Rotatable Bonds | 15 |
| TPSA | 105.45 |
| LogP | 2.29 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 390.26 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Commiphora merkeri | Burseraceae | Plantae | 1173010 |
Showing of synonyms
1,2-tridecanediol-1-O-alpha-L-5’-acetylarabinofuranoside
- Samwel B, Innocent E, et al. (2022). Two mosquito larvicidal arabinofuranosidetridecanol from Commiphora merkeri exudate. Natural product research, 2022, 36(11), 2821–2829. [View]
No compound-protein relationship available.
SMILES: C1CCOC1
Level: 0
Mol. Weight: 72.11 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.18
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.52
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.77
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.0
- Plasma Protein Binding
- 64.97
- 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
- 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
- 6.06
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.48
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.36
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.1
- 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
- -1.85
- Rat (Acute)
- 1.38
- Rat (Chronic Oral)
- 2.84
- Fathead Minnow
- 3.81
- 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
- 411.56
- Hydration Free Energy
- -10.77
- Log(D) at pH=7.4
- 2.76
- Log(P)
- 4.13
- Log S
- -3.76
- Log(Vapor Pressure)
- -8.73
- Melting Point
- 83.36
- pKa Acid
- 7.6
- pKa Basic
- 3.54
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.9497 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.9130 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9080 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8992 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8766 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.8739 |
| Isoleucine--tRNA ligase | P56690 | SYI_THET8 | Thermus thermophilus | 3 | 0.8579 |
| Reaction center protein L chain | P0C0Y8 | RCEL_RHOSH | Rhodobacter sphaeroides | 3 | 0.8138 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.8025 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.7813 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7717 |
| Peptidoglycan recognition protein 1 | Q9GK12 | PGRP1_CAMDR | Camelus dromedarius | 3 | 0.7600 |
| Peptide deformylase 1B, chloroplastic/mitochondrial | Q9FUZ2 | DEF1B_ARATH | Arabidopsis thaliana | 3 | 0.7568 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7458 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7429 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7337 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7272 |
| Lactose operon repressor | P03023 | LACI_ECOLI | Escherichia coli | 3 | 0.7191 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7141 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7023 |