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2-alpha-hydroxyuvaol
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)C)C |
|---|---|
| InChI | InChI=1S/C30H50O3/c1-18-10-13-30(17-31)15-14-28(6)20(24(30)19(18)2)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 |
| InChIKey | SDEFNGUXVNFYCG-SYXQBTMUSA-N |
| Formula | C30H50O3 |
| HBA | 3 |
| HBD | 3 |
| MW | 458.73 |
| Rotatable Bonds | 1 |
| TPSA | 60.69 |
| LogP | 5.97 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 458.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Callistemon lanceolatus | Myrtaceae | Plantae | 155884 |
Showing of synonyms
2-alpha-hydroxyuvaol
Corosolinol
4547-28-8
SCHEMBL5799368
DTXSID701304002
(2I+/-,3I(2))-Urs-12-ene-2,3,28-triol
- El-Garby Younes M. (1975). Triterpenoids from the Leaves of Callistemon Lanceolatus. Phytochemistry, 1975, 14, 592. [View]
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 458.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.94
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.57
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.43
- Plasma Protein Binding
- 84.74
- 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
- 11.64
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.91
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.3
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.38
- 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
- -95.19
- Rat (Acute)
- 2.54
- Rat (Chronic Oral)
- 1.88
- Fathead Minnow
- 3.83
- 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
- 433.87
- Hydration Free Energy
- -2.62
- Log(D) at pH=7.4
- 6.0
- Log(P)
- 6.01
- Log S
- -5.96
- Log(Vapor Pressure)
- -9.27
- Melting Point
- 222.57
- pKa Acid
- 11.17
- pKa Basic
- 7.49
No predicted protein targets found for this compound.