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Humulene oxide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | C/C/1=C\C2OC2/C(=C/CC(/C=C/C1)(C)C)/C |
|---|---|
| InChI | InChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+ |
| InChIKey | CURDSHVMYFYNIX-GQRUBBQQSA-N |
| Formula | C15H22O |
| HBA | 1 |
| HBD | 0 |
| MW | 218.34 |
| Rotatable Bonds | 0 |
| TPSA | 12.53 |
| LogP | 4.02 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 218.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chrysanthemum viscidehirtum | Asteraceae | Plantae | 13422 |
Showing of synonyms
Humulene oxide
Humulene-6,7-oxide
CURDSHVMYFYNIX-GQRUBBQQSA-N
No compound-protein relationship available.
SMILES: C12C(O2)C=CCCC=CCC=C1
Level: 0
Mol. Weight: 218.34 g/mol
Antibacterial
Molluscicidal
Absorption
- Caco-2 (logPapp)
- -4.84
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.08
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.26
- Plasma Protein Binding
- 20.48
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 14.53
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.86
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.14
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.06
- 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
- 4.43
- Rat (Acute)
- 1.54
- Rat (Chronic Oral)
- 1.63
- Fathead Minnow
- 5.25
- 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
- 276.15
- Hydration Free Energy
- -3.56
- Log(D) at pH=7.4
- 3.12
- Log(P)
- 5.25
- Log S
- -4.41
- Log(Vapor Pressure)
- -1.69
- Melting Point
- 10.97
- pKa Acid
- 7.48
- pKa Basic
- 4.29
No predicted protein targets found for this compound.