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Chrysothol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC([C@H]1CC[C@@]2(O[C@H]1[C@@H]1[C@@H]2CC[C@@]1(C)O)C)C |
|---|---|
| InChI | InChI=1S/C15H26O2/c1-9(2)10-5-8-15(4)11-6-7-14(3,16)12(11)13(10)17-15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15+/m1/s1 |
| InChIKey | PEWNHOBTYNZGAR-FSKVPOERSA-N |
| Formula | C15H26O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 238.37 |
| Rotatable Bonds | 1 |
| TPSA | 29.46 |
| LogP | 2.99 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 238.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chrysothamnus viscidiflorus | Asteraceae | Plantae | 72914 |
Showing of synonyms
Chrysothol
911714-91-5
(1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-3-ol
(1R,3aS,4S,7R,8R,8aS)-Decahydro-1,4-dimethyl-7-(1-methylethyl)-4,8-epoxyazulen-1-ol
HY-N3585
AKOS032961730
FS-9149
DA-62306
CS-0023889
No compound-protein relationship available.
SMILES: C1CCC(C12)C3CCCC2O3
Level: 0
Mol. Weight: 238.37 g/mol
Anticancer
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.37
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.51
- Plasma Protein Binding
- 47.11
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 17.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.34
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.07
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.58
- 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
- 1.06
- Rat (Acute)
- 1.78
- Rat (Chronic Oral)
- 0.85
- Fathead Minnow
- 3.44
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 301.35
- Hydration Free Energy
- -3.69
- Log(D) at pH=7.4
- 2.46
- Log(P)
- 3.68
- Log S
- -3.41
- Log(Vapor Pressure)
- -3.69
- Melting Point
- 127.17
- pKa Acid
- 12.93
- pKa Basic
- 9.01