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16-oxo-28-hydroxyolean-12-ene 3-O-beta-glucopyranosyl-(1''→6')-beta-glucopyranoside
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
- Class: Terpenoid
| Canonical Smiles | OC[C@H]1OC(OC[C@H]2OC(O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CC=C4[C@@]3(C)CC(=O)[C@@]3(C4CC(C)(C)CC3)CO)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H68O13/c1-37(2)14-15-42(20-44)22(16-37)21-8-9-26-39(5)12-11-28(38(3,4)25(39)10-13-40(26,6)41(21,7)17-27(42)45)55-36-34(51)32(49)30(47)24(54-36)19-52-35-33(50)31(48)29(46)23(18-43)53-35/h8,22-26,28-36,43-44,46-51H,9-20H2,1-7H3/t22?,23-,24-,25?,26?,28+,29-,30-,31+,32+,33-,34-,35?,36?,39+,40-,41-,42-/m1/s1 |
| InChIKey | YDKYBKVODMIZDP-JGGBJYSISA-N |
| Formula | C42H68O13 |
| HBA | 13 |
| HBD | 8 |
| MW | 780.99 |
| Rotatable Bonds | 7 |
| TPSA | 215.83 |
| LogP | 1.97 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 780.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Maesa lanceolata | Myrsinaceae | Plantae | 992730 |
Showing of synonyms
16-oxo-28-hydroxyolean-12-ene 3-O-beta-glucopyranosyl-(1''→6')-beta-glucopyranoside
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C6CC(=O)C(C7C=56)CCCC7
Level: 2
Mol. Weight: 780.99 g/mol
SMILES: C1CCCC(C1C=23)C(=O)CC3C4C(CC2)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 780.99 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 780.99 g/mol
SMILES: C1CCCC(C1C=23)C(=O)CC3C4C(CC2)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 780.99 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 780.99 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.23
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 8.48
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1879.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.89
- Plasma Protein Binding
- 91.31
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -46.04
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.4
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.25
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -3412097.54
- Rat (Acute)
- 3.68
- Rat (Chronic Oral)
- 4.11
- Fathead Minnow
- 4314.23
- 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
- 380874.89
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.31
- Log(P)
- 2.21
- Log S
- -3.22
- Log(Vapor Pressure)
- -12422.27
- Melting Point
- 242.08
- pKa Acid
- -46.57
- pKa Basic
- 7.63
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8909 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8909 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7803 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7803 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7465 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7465 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7454 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7454 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 3 | 0.7220 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 3 | 0.7220 |