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1beta,3beta,15alpha-trihydroxy-urs-11-en-28-al
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ursene Triterpene
| Canonical Smiles | O=C[C@@]12CC[C@H]([C@@H]([C@H]2[C@@H]2[C@]([C@H](C1)O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)[C@H](O)C[C@@H](C3(C)C)O)C)C |
|---|---|
| InChI | InChI=1S/C30H48O4/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/h8-9,16-25,32-34H,10-15H2,1-7H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,27-,28+,29+,30-/m1/s1 |
| InChIKey | RFCJKYLRYCJZNO-GLGZEWOHSA-N |
| Formula | C30H48O4 |
| HBA | 4 |
| HBD | 3 |
| MW | 472.71 |
| Rotatable Bonds | 1 |
| TPSA | 77.76 |
| LogP | 5.0 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia argentea | Lamiaceae | Plantae | 49208 |
Showing of synonyms
1beta,3beta,15alpha-trihydroxy-urs-11-en-28-al
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C=C3)C2C(C34)CCC5C4CCCC5
Level: 0
Mol. Weight: 472.71 g/mol
Anti-inflammatory
Antibacterial
Anticancer
Anticholinesterase
Antioxidant
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.92
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.71
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.95
- Plasma Protein Binding
- 79.8
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.3
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.64
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.97
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.5
- 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
- -144.88
- Rat (Acute)
- 4.53
- Rat (Chronic Oral)
- 1.65
- Fathead Minnow
- 3.82
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 457.02
- Hydration Free Energy
- -2.69
- Log(D) at pH=7.4
- 5.36
- Log(P)
- 5.48
- Log S
- -5.29
- Log(Vapor Pressure)
- -9.64
- Melting Point
- 225.23
- pKa Acid
- 8.25
- pKa Basic
- 6.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 3 | 0.8532 |