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Eudesmane
- Family: Plantae - Umbelliferae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(C)C)C |
|---|---|
| InChI | InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 |
| InChIKey | DYEQPYSFRWUNNV-APIJFGDWSA-N |
| Formula | C15H28 |
| HBA | 0 |
| HBD | 0 |
| MW | 208.39 |
| Rotatable Bonds | 1 |
| TPSA | 0.0 |
| LogP | 4.89 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 208.22 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus virgatus | Umbelliferae | Plantae | 1869349 |
Showing of synonyms
Eudesmane
473-11-0
(1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene
CHEBI:36522
DTXSID301160101
(1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene
Decahydro-1,4a-dimethyl-7(methylethyl)-naphthalene
(1R,4aR,7R,8aS)-Decahydro-1,4a-dimethyl-7-(1-methylethyl)naphthalene
DTXCID401591575
Decahydro1,4adimethyl7(methylethyl)naphthalene
(3R,4aS,5R,8aR)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
Endesmadiene
AKOS040751752
Q27116869
27104-12-7
CPRiL:
164867
SMILES: C1CCCC(C12)CCCC2
Level: 0
Mol. Weight: 208.39 g/mol
Antiproliferative
Absorption
- Caco-2 (logPapp)
- -4.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.36
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.12
- Plasma Protein Binding
- 56.06
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- 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
- 12.81
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.46
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- -0.12
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.44
- 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
- 1.15
- Rat (Acute)
- 1.36
- Rat (Chronic Oral)
- 1.58
- Fathead Minnow
- 3.92
- 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
- 252.01
- Hydration Free Energy
- 2.74
- Log(D) at pH=7.4
- 4.76
- Log(P)
- 6.31
- Log S
- -5.76
- Log(Vapor Pressure)
- -1.45
- Melting Point
- 29.37
- pKa Acid
- 13.55
- pKa Basic
- 9.91
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8684 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8213 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8182 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7696 |
| Abscisic acid receptor PYR1 | O49686 | PYR1_ARATH | Arabidopsis thaliana | 3 | 0.7571 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7450 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7285 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7156 |
| Endoplasmin, putative | Q8I0V4 | Q8I0V4_PLAF7 | Plasmodium falciparum | 3 | 0.7104 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7036 |