Teucrioside undecaacetate
- Family: Plantae - Labiateae
- Kingdom: Plantae
-
Class: Phenylpropanoid
- Subclass: Phenylpropanoid Glycoside
| Canonical Smiles | CC(=O)OCC1OC(OCCc2ccc(c(c2)OC(=O)C)OC(=O)C)C(C(C1OC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)OC1OC(C)C(C(C1OC1OCC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C56H66O30/c1-25-46(78-32(8)63)49(80-34(10)65)53(86-55-51(81-35(11)66)48(79-33(9)64)43(24-71-55)77-31(7)62)56(72-25)85-50-47(84-45(68)18-15-37-13-16-39(73-27(3)58)41(21-37)75-29(5)60)44(23-70-26(2)57)83-54(52(50)82-36(12)67)69-20-19-38-14-17-40(74-28(4)59)42(22-38)76-30(6)61/h13-18,21-22,25,43-44,46-56H,19-20,23-24H2,1-12H3/b18-15+ |
| InChIKey | UKXPBRWGXFIUID-OBGWFSINSA-N |
| Formula | C56H66O30 |
| HBA | 30 |
| HBD | 0 |
| MW | 1219.11 |
| Rotatable Bonds | 23 |
| TPSA | 370.98 |
| LogP | 2.32 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 86 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.54 |
| Exact Mass | 1218.36 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Teucrium chamaedrys | Lamiaceae | Plantae | 53176 |
| 2 | Teucrium chamaedrys | Labiateae | Plantae | 53176 |
Showing of synonyms
- Gross G, Lahloub M, et al. (1988). Teucrioside, A Phenylpropanoid Glycoside from Teucrium Chamaedrys. Phytochemistry, 1988, 27(5), 1459-1463. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC2C(OCCC2)OC3C(OC(=O)C=Cc4ccccc4)COC(C3)OCCc5ccccc5
Level: 4
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1C=CC(=O)OC(C2OC3CCCCO3)COC(C2)OCCc4ccccc4
Level: 3
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1C=CC(=O)OC(COCC2)C2OC(OCCC3)C3OC4CCCCO4
Level: 3
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1CCOC(OCC2)CC2OC(OCCC3)C3OC4CCCCO4
Level: 3
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1C=CC(=O)OC2CCC(OC2)OCCc3ccccc3
Level: 2
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1C=CC(=O)OC(COCC2)C2OC3CCCCO3
Level: 2
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1CCOC(OCC2)CC2OC3CCCCO3
Level: 2
Mol. Weight: 1219.11 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCOCC3
Level: 2
Mol. Weight: 1219.11 g/mol
SMILES: C1OCCCC1OC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1CCOC2CCCCO2
Level: 1
Mol. Weight: 1219.11 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1219.11 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1219.11 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1219.11 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 1219.11 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.49
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 52627756.54
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 6877823548.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- -0.07
- Plasma Protein Binding
- 6.55
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 10.9
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -159962625.94
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -65.72
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -12482919256883.0
- Rat (Acute)
- 3.18
- Rat (Chronic Oral)
- 26780.04
- Fathead Minnow
- 15757034101.39
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 1403982422333.61
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -780455.32
- Log(P)
- -86.82
- Log S
- -4.83
- Log(Vapor Pressure)
- -46232435815.29
- Melting Point
- -11395.1
- pKa Acid
- -336876246.14
- pKa Basic
- -2710150.31
No predicted protein targets found for this compound.