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Linifolioside
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | OCC1OC(OC2CC[C@]3([C@H](C2(C)C)CC(=O)C2=C[C@@](CC[C@H]32)(C)C=C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C32H50O11/c1-7-31(5)10-8-17-16(13-31)18(34)12-20-30(3,4)21(9-11-32(17,20)6)42-29-27(25(38)23(36)19(14-33)41-29)43-28-26(39)24(37)22(35)15(2)40-28/h7,13,15,17,19-29,33,35-39H,1,8-12,14H2,2-6H3/t15?,17-,19?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,31-,32+/m0/s1 |
| InChIKey | KFAKUSFWWBRWEJ-BDQQNWDUSA-N |
| Formula | C32H50O11 |
| HBA | 11 |
| HBD | 6 |
| MW | 610.74 |
| Rotatable Bonds | 6 |
| TPSA | 175.37 |
| LogP | 0.97 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.84 |
| Exact Mass | 610.34 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Leucas linifolia | Lamiaceae | Plantae | 483831 |
Showing of synonyms
Linifolioside
CHEMBL504933
No compound-protein relationship available.
SMILES: C1CCCC(C=12)C3C(CC2=O)CC(CC3)OC(OCCC4)C4OC5CCCCO5
Level: 2
Mol. Weight: 610.74 g/mol
SMILES: C1CCCC(C=12)C3C(CC2=O)CC(CC3)OC4CCCCO4
Level: 1
Mol. Weight: 610.74 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 610.74 g/mol
SMILES: C1CCCC(C=12)C3C(CC2=O)CCCC3
Level: 0
Mol. Weight: 610.74 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 610.74 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.23
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.01
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 5.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.99
- Plasma Protein Binding
- 54.49
- 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
- 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
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.75
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.23
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.05
- Micronucleos
- Safe
- 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
- -10446.44
- Rat (Acute)
- 3.06
- Rat (Chronic Oral)
- 3.72
- Fathead Minnow
- 24.59
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 325.77
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.92
- Log(P)
- 2.16
- Log S
- -2.55
- Log(Vapor Pressure)
- -12.43
- Melting Point
- 176.46
- pKa Acid
- 5.44
- pKa Basic
- 5.68
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7645 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7645 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7503 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7503 |