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Beta-sitosterol-7-O-beta-D-glucopyranoside
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Stachydrine Alkaloid
| Canonical Smiles | CC[C@@H](C(C)C)CCC(C1CC[C@@H]2[C@]1(C)CCC1C2C(O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C=C2[C@]1(C)CC[C@@H](C2)O)C |
|---|---|
| InChI | InChI=1S/C35H60O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(37)16-22(34)17-27(29)41-33-32(40)31(39)30(38)28(18-36)42-33/h17,19-21,23-33,36-40H,7-16,18H2,1-6H3/t20?,21-,23+,24?,25+,26?,27?,28+,29?,30+,31-,32+,33+,34+,35-/m1/s1 |
| InChIKey | QUAZGVLJGQTMFO-BIPIFWCESA-N |
| Formula | C35H60O7 |
| HBA | 7 |
| HBD | 5 |
| MW | 592.86 |
| Rotatable Bonds | 9 |
| TPSA | 119.61 |
| LogP | 4.82 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 592.43 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Moluccella laevis | Lamiaceae | Plantae | 483851 |
Showing of synonyms
Beta-sitosterol-7-O-beta-D-glucopyranoside
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2C(OC4CCCCO4)C=C5C3CCCC5
Level: 1
Mol. Weight: 592.86 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 592.86 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 592.86 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.37
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.96
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 4.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.24
- Plasma Protein Binding
- 93.66
- 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
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 3.47
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.06
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.14
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.14
- 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
- -9844.81
- Rat (Acute)
- 3.32
- Rat (Chronic Oral)
- 3.26
- Fathead Minnow
- 24.36
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 367.83
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.25
- Log(P)
- 6.4
- Log S
- -4.69
- Log(Vapor Pressure)
- -14.4
- Melting Point
- 183.89
- pKa Acid
- 7.62
- pKa Basic
- 7.24
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.9239 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.8344 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7832 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7610 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7550 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7348 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7108 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7102 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7100 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.7059 |