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3-O-beta-d-glucopyranosyl-28-hydroxy-alpha-amyrin
- Family: Plantae - Loranthaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Glucosideterpene
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3[C@H](C)[C@@H](C)CC2)CO)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C36H60O7/c1-20-10-15-36(19-38)17-16-34(6)22(27(36)21(20)2)8-9-25-33(5)13-12-26(32(3,4)24(33)11-14-35(25,34)7)43-31-30(41)29(40)28(39)23(18-37)42-31/h8,20-21,23-31,37-41H,9-19H2,1-7H3/t20-,21+,23?,24?,25?,26-,27?,28?,29?,30?,31?,33-,34+,35+,36+/m0/s1 |
| InChIKey | CGAJBCXQPTWKDW-DKHRXXAFSA-N |
| Formula | C36H60O7 |
| HBA | 7 |
| HBD | 5 |
| MW | 604.87 |
| Rotatable Bonds | 4 |
| TPSA | 119.61 |
| LogP | 4.82 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 604.43 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Phragmanthera capitata | Loranthaceae | Plantae | 576756 |
Showing of synonyms
3-O-beta-d-glucopyranosyl-28-hydroxy-alpha-amyrin
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 604.87 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 604.87 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 604.87 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.35
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.95
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 5.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.12
- Plasma Protein Binding
- 85.91
- 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
- 2.56
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.0
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.01
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.15
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -13559.84
- Rat (Acute)
- 3.47
- Rat (Chronic Oral)
- 2.99
- Fathead Minnow
- 30.89
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 449.62
- Hydration Free Energy
- -2.94
- Log(D) at pH=7.4
- 5.33
- Log(P)
- 5.08
- Log S
- -4.97
- Log(Vapor Pressure)
- -13.83
- Melting Point
- 232.57
- pKa Acid
- 8.43
- pKa Basic
- 6.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7975 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7450 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7418 |