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1beta,3beta,15alpha,28-tetrahydroxy-urs-12-ene
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ursene Triterpene
| Canonical Smiles | OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H](C1)O)C)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C)C |
|---|---|
| InChI | InChI=1S/C30H50O4/c1-17-10-13-30(16-31)15-24(34)29(7)19(25(30)18(17)2)8-9-21-27(29,5)12-11-20-26(3,4)22(32)14-23(33)28(20,21)6/h8,17-18,20-25,31-34H,9-16H2,1-7H3/t17-,18+,20+,21+,22+,23-,24+,25+,27-,28+,29+,30-/m1/s1 |
| InChIKey | RJXKDZLLQAMBSD-WKXPKSHYSA-N |
| Formula | C30H50O4 |
| HBA | 4 |
| HBD | 4 |
| MW | 474.73 |
| Rotatable Bonds | 1 |
| TPSA | 80.92 |
| LogP | 4.94 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 474.37 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia argentea | Lamiaceae | Plantae | 49208 |
Showing of synonyms
1beta,3beta,15alpha,28-tetrahydroxy-urs-12-ene
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 474.73 g/mol
Anti-inflammatory
Antibacterial
Anticancer
Anticholinesterase
Antioxidant
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.85
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.17
- Plasma Protein Binding
- 83.46
- 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
- Non-Inhibitor
Excretion
- Clearance
- 11.07
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.4
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.89
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.89
- 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
- -145.95
- Rat (Acute)
- 3.22
- Rat (Chronic Oral)
- 2.29
- Fathead Minnow
- 3.73
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 440.07
- Hydration Free Energy
- -2.65
- Log(D) at pH=7.4
- 4.89
- Log(P)
- 4.99
- Log S
- -5.09
- Log(Vapor Pressure)
- -9.63
- Melting Point
- 221.88
- pKa Acid
- 9.93
- pKa Basic
- 7.34
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 3 | 0.8253 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7272 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7025 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7011 |