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Epi-germanidiol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Triterpene
| Canonical Smiles | O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h17,19,21-24,31-32H,9-16,18H2,1-8H3/t19-,21-,22+,23?,24+,27-,28+,29-,30-/m1/s1 |
| InChIKey | CZZAATCPIWGYJB-KIGOEGLPSA-N |
| Formula | C30H50O2 |
| HBA | 2 |
| HBD | 2 |
| MW | 442.73 |
| Rotatable Bonds | 0 |
| TPSA | 40.46 |
| LogP | 7.14 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 442.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia barrelieri | Lamiaceae | Plantae | 2886697 |
Showing of synonyms
Epi-germanidiol
No compound-protein relationship available.
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 442.73 g/mol
Antibacterial
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.82
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.47
- Plasma Protein Binding
- 84.14
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.54
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.33
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.48
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.31
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -46.47
- Rat (Acute)
- 2.69
- Rat (Chronic Oral)
- 1.62
- Fathead Minnow
- 3.91
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 405.53
- Hydration Free Energy
- -3.33
- Log(D) at pH=7.4
- 6.63
- Log(P)
- 7.59
- Log S
- -6.65
- Log(Vapor Pressure)
- -8.21
- Melting Point
- 252.66
- pKa Acid
- 11.64
- pKa Basic
- 7.79