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Linifolioside acetate
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | C=C[C@@]1(C)CC[C@H]2C(=C1)C(=O)C[C@@H]1[C@]2(C)CCC(C1(C)C)OC1OC(COC(=O)C)C(C(C1OC1OC(C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)O)OC(=O)C |
|---|---|
| InChI | InChI=1S/C42H60O16/c1-12-41(10)15-13-27-26(18-41)28(48)17-30-40(8,9)31(14-16-42(27,30)11)57-38-35(32(49)34(53-23(5)45)29(56-38)19-50-21(3)43)58-39-37(55-25(7)47)36(54-24(6)46)33(20(2)51-39)52-22(4)44/h12,18,20,27,29-39,49H,1,13-17,19H2,2-11H3/t20?,27-,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,41-,42+/m0/s1 |
| InChIKey | RJSROAMMBOEOEB-ZSQAVKIOSA-N |
| Formula | C42H60O16 |
| HBA | 16 |
| HBD | 1 |
| MW | 820.93 |
| Rotatable Bonds | 11 |
| TPSA | 205.72 |
| LogP | 3.82 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 820.39 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Leucas linifolia | Lamiaceae | Plantae | 483831 |
Showing of synonyms
Linifolioside acetate
No compound-protein relationship available.
SMILES: C1CCCC(C=12)C3C(CC2=O)CC(CC3)OC(OCCC4)C4OC5CCCCO5
Level: 2
Mol. Weight: 820.93 g/mol
SMILES: C1CCCC(C=12)C3C(CC2=O)CC(CC3)OC4CCCCO4
Level: 1
Mol. Weight: 820.93 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 820.93 g/mol
SMILES: C1CCCC(C=12)C3C(CC2=O)CCCC3
Level: 0
Mol. Weight: 820.93 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 820.93 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 24.33
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 3875.64
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.57
- Plasma Protein Binding
- 52.9
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 7.79
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -97.61
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.24
- Micronucleos
- Toxic
- 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
- -7039341.83
- Rat (Acute)
- 3.42
- Rat (Chronic Oral)
- 2.85
- Fathead Minnow
- 8891.72
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 787645.78
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.63
- Log(P)
- 5.21
- Log S
- -4.91
- Log(Vapor Pressure)
- -25886.45
- Melting Point
- 140.3
- pKa Acid
- -144.19
- pKa Basic
- -0.63
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7799 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7799 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7253 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7253 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7123 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7123 |