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18-beta-glycyrrhetinic acid-30-methyl ester
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C |
|---|---|
| InChI | InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22?,23-,24+,27+,28-,29-,30+,31+/m0/s1 |
| InChIKey | RMIVRCBSQPCSCQ-HAPACWPISA-N |
| Formula | C31H48O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 484.72 |
| Rotatable Bonds | 1 |
| TPSA | 63.6 |
| LogP | 6.5 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 484.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Glycyrrhiza glabra | Leguminosae/Fabaceae | Plantae | 49827 |
Showing of synonyms
18-beta-glycyrrhetinic acid-30-methyl ester
SCHEMBL10006777
Pubchem:
10950995
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(C(=O)C3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 484.72 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.600
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.780
- Plasma Protein Binding
- 88.4
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Non-Inhibitor
Excretion
- Clearance
- 7.040
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.270
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.920
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.970
- 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
- Toxic
- T. Pyriformis
- -202.120
- Rat (Acute)
- 2.310
- Rat (Chronic Oral)
- 2.020
- Fathead Minnow
- 3.920
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 497.360
- Hydration Free Energy
- -2.740
- Log(D) at pH=7.4
- 6.140
- Log(P)
- 6.44
- Log S
- -6.29
- Log(Vapor Pressure)
- -8.15
- Melting Point
- 252.11
- pKa Acid
- 10.31
- pKa Basic
- 5.74
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8834 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.8318 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7978 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7889 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7780 |
| Vitamin D3 receptor | P13053 | VDR_RAT | Rattus norvegicus | 3 | 0.7606 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.7282 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7273 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 3 | 0.7139 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7099 |