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22-alpha-hydroxy-olean-12-en-3-beta-yl-beta- D -galactopyranoside
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@@H]2O)C)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C36H60O7/c1-31(2)17-21-20-9-10-24-34(6)13-12-26(43-30-29(41)28(40)27(39)22(19-37)42-30)32(3,4)23(34)11-14-36(24,8)35(20,7)16-15-33(21,5)25(38)18-31/h9,21-30,37-41H,10-19H2,1-8H3/t21-,22?,23-,24+,25-,26-,27?,28?,29?,30?,33+,34-,35+,36+/m0/s1 |
| InChIKey | IQMCITRLSFPOQJ-VHOYLMDMSA-N |
| Formula | C36H60O7 |
| HBA | 7 |
| HBD | 5 |
| MW | 604.87 |
| Rotatable Bonds | 3 |
| TPSA | 119.61 |
| LogP | 4.96 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 604.43 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cylicodiscus gabunensis | Mimosaceae | Plantae | 204972 |
Showing of synonyms
22-alpha-hydroxy-olean-12-en-3-beta-yl-beta- D -galactopyranoside
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 604.87 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 604.87 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 604.87 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.98
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.02
- Plasma Protein Binding
- 98.42
- 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
- 2.37
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.28
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.38
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.36
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -9678.95
- Rat (Acute)
- 3.54
- Rat (Chronic Oral)
- 2.95
- Fathead Minnow
- 23.75
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 386.91
- Hydration Free Energy
- -2.97
- Log(D) at pH=7.4
- 5.54
- Log(P)
- 5.3
- Log S
- -5.03
- Log(Vapor Pressure)
- -13.93
- Melting Point
- 252.19
- pKa Acid
- 8.24
- pKa Basic
- 7.19