Select a section from the left sidebar
Eucosterol
- Family: Plantae - Hyacinthaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Nortriterpenoid
| Canonical Smiles | CCC(=O)[C@@H]1C[C@H](C2(O1)CC(=O)[C@@]1([C@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)CO)O)C)C |
|---|---|
| InChI | InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-23,30,32H,7-16H2,1-6H3/t17-,21+,22-,23+,25-,26-,27+,28-,29?/m1/s1 |
| InChIKey | HJQFQTJAYYPCLS-HBEQKKICSA-N |
| Formula | C29H44O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 472.67 |
| Rotatable Bonds | 3 |
| TPSA | 83.83 |
| LogP | 4.77 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 472.32 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eucomis zambesiaca | Hyacinthaceae | Plantae | 208122 |
Showing of synonyms
Eucosterol
- Sihra JK, Thumser AE, et al. (2015). Constituents of Bulbs of three Species of the Hyacinthaceae (Hyacinthoideae): Eucomis vandermerwei, E. zambesiaca and Resnova humifusa. Natural Product Communications, 2015,10 (7), 1207-1209. [View]
No compound-protein relationship available.
SMILES: O1CCCC12C3C(C(=O)C2)C4=C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 472.67 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.17
- Plasma Protein Binding
- 84.72
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 15.96
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.32
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.43
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.26
- 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
- -208.13
- Rat (Acute)
- 2.36
- Rat (Chronic Oral)
- 1.63
- Fathead Minnow
- 3.91
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 485.9
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 3.71
- Log(P)
- 3.7
- Log S
- -4.78
- Log(Vapor Pressure)
- -9.04
- Melting Point
- 205.51
- pKa Acid
- 8.48
- pKa Basic
- 3.41
No predicted protein targets found for this compound.