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1beta,3beta-dihydroxy-urs-9(11),12-dien-28-al
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ursene Triterpene
| Canonical Smiles | O=C[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC=C3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C)C |
|---|---|
| InChI | InChI=1S/C30H46O3/c1-18-10-13-30(17-31)15-14-27(5)20(25(30)19(18)2)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h8-9,17-19,21,23-25,32-33H,10-16H2,1-7H3/t18-,19+,21+,23+,24-,25+,27-,28-,29+,30-/m1/s1 |
| InChIKey | UKVJCLAHKRJRNR-DDKFBOCKSA-N |
| Formula | C30H46O3 |
| HBA | 3 |
| HBD | 2 |
| MW | 454.7 |
| Rotatable Bonds | 1 |
| TPSA | 57.53 |
| LogP | 6.09 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 454.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia argentea | Lamiaceae | Plantae | 49208 |
Showing of synonyms
1beta,3beta-dihydroxy-urs-9(11),12-dien-28-al
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(=CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 454.7 g/mol
Anti-inflammatory
Antibacterial
Anticancer
Anticholinesterase
Antioxidant
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.53
- 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)
- 1.18
- Plasma Protein Binding
- 80.38
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.19
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.46
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.88
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.65
- 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
- -98.71
- Rat (Acute)
- 4.42
- Rat (Chronic Oral)
- 1.69
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 453.26
- Hydration Free Energy
- -2.67
- Log(D) at pH=7.4
- 5.35
- Log(P)
- 5.67
- Log S
- -5.92
- Log(Vapor Pressure)
- -8.78
- Melting Point
- 210.31
- pKa Acid
- 9.42
- pKa Basic
- 6.52