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3-O-methyl-chiro-inositol
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Cyclohexanol
| Canonical Smiles | COC1C(O)C(O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3 |
| InChIKey | DSCFFEYYQKSRSV-UHFFFAOYSA-N |
| Formula | C7H14O6 |
| HBA | 6 |
| HBD | 5 |
| MW | 194.18 |
| Rotatable Bonds | 1 |
| TPSA | 110.38 |
| LogP | -3.18 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 194.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cassia sieberiana | Leguminosae/Fabaceae | Plantae | 1977551 |
Showing of synonyms
3-O-methyl-chiro-inositol
6-methoxycyclohexane-1,2,3,4,5-pentol
60537-25-9
MLS002639102
NSC26254
NSC43336
Sennitol
Sennit
6-methoxycyclohexane-1,2,3,4,5-pentaol
NSC-131046
1-O-Methylinositol
Oprea1_249757
Pinite (inositol derivative)
SCHEMBL24537
CHEMBL171890
SCHEMBL23720629
BCP18100
BCP22844
NSC128700
NSC131046
NSC231332
AKOS024283476
AKOS037643351
NSC-231332
NCGC00095666-01
AS-15082
LS-13354
SMR001548553
SY069793
DB-052118
DB-229568
P2219
A800629
Q3915149
5-O-Methyl-myo-inositol
1D-5-O-Methyl-myo-inositol
(1r,2s,3s,4s,5s,6r)-6-methoxycyclohexane-1,2,3,4,5-pentaol
3-O-Methyl-D-chiro-inositol pound>>Pinitol pound>>D-(+)-Pinitol
3-O-METHYL-D-CHIRO-INOSITOL
(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentaol
7586-49-4
CPRiL:
91585
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 194.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.330
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.36
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.430
- Plasma Protein Binding
- 5.77
- 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
- 1.970
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.050
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.620
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.500
- 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
- 0.350
- Rat (Acute)
- 1.140
- Rat (Chronic Oral)
- 3.370
- Fathead Minnow
- 0.820
- 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
- 371.210
- Hydration Free Energy
- -23.680
- Log(D) at pH=7.4
- -2.510
- Log(P)
- -2.68
- Log S
- -0.4
- Log(Vapor Pressure)
- -12.23
- Melting Point
- 165.96
- pKa Acid
- 8.33
- pKa Basic
- 5.2
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7414 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7189 |
| Regucalcin | Q64374 | RGN_MOUSE | Mus musculus | 3 | 0.7032 |