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Permethylate
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | COCC1OC(OC2CC[C@]3([C@H](C2(C)C)CC(=O)C2=C[C@@](CC[C@H]32)(C)C=C)C)C(C(C1OC)O)OC1OC(C)C(C(C1OC)OC)OC |
|---|---|
| InChI | InChI=1S/C37H60O11/c1-12-36(5)15-13-22-21(18-36)23(38)17-25-35(3,4)26(14-16-37(22,25)6)47-33-30(27(39)29(42-9)24(46-33)19-40-7)48-34-32(44-11)31(43-10)28(41-8)20(2)45-34/h12,18,20,22,24-34,39H,1,13-17,19H2,2-11H3/t20?,22-,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,36-,37+/m0/s1 |
| InChIKey | FLEAFBOUHQWIIB-JUYUHQACSA-N |
| Formula | C37H60O11 |
| HBA | 11 |
| HBD | 1 |
| MW | 680.88 |
| Rotatable Bonds | 11 |
| TPSA | 120.37 |
| LogP | 4.24 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 680.41 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Leucas linifolia | Lamiaceae | Plantae | 483831 |
Showing of synonyms
Permethylate
No compound-protein relationship available.
SMILES: C1CCCC(C=12)C3C(CC2=O)CC(CC3)OC(OCCC4)C4OC5CCCCO5
Level: 2
Mol. Weight: 680.88 g/mol
SMILES: C1CCCC(C=12)C3C(CC2=O)CC(CC3)OC4CCCCO4
Level: 1
Mol. Weight: 680.88 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 680.88 g/mol
SMILES: C1CCCC(C=12)C3C(CC2=O)CCCC3
Level: 0
Mol. Weight: 680.88 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 680.88 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.09
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.550
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 69.39
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 49.04
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- 9.750
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.620
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.430
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 9.700
- 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
- -129666.260
- Rat (Acute)
- 3.510
- Rat (Chronic Oral)
- 2.940
- Fathead Minnow
- 176.330
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 12288.040
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.180
- Log(P)
- 4.59
- Log S
- -4.59
- Log(Vapor Pressure)
- -356.88
- Melting Point
- 142.88
- pKa Acid
- 6.83
- pKa Basic
- 1.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8189 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8189 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7767 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7767 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7555 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7555 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7501 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7501 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7177 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7177 |