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Calamusin K
- Family: Animalia - Alcyoniidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OO[C@]12C=C(C(=O)C[C@H]([C@@H]2CC[C@@H]1C)C)C(O)(C)C |
|---|---|
| InChI | InChI=1S/C15H24O4/c1-9-7-13(16)12(14(3,4)17)8-15(19-18)10(2)5-6-11(9)15/h8-11,17-18H,5-7H2,1-4H3/t9-,10+,11+,15-/m1/s1 |
| InChIKey | BJGGUGGPWFTWPN-DZHLUBAWSA-N |
| Formula | C15H24O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 268.35 |
| Rotatable Bonds | 2 |
| TPSA | 66.76 |
| LogP | 2.57 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 268.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sarcophyton glaucum | Alcyoniidae | Animalia | 70919 |
Showing of synonyms
Calamusin K
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC(=O)C=C2
Level: 0
Mol. Weight: 268.35 g/mol
Anti-angiogenic
Absorption
- Caco-2 (logPapp)
- -4.55
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.380
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.53
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.420
- Plasma Protein Binding
- 53.33
- 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
- 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
- 9.570
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.450
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.350
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.690
- 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
- 0.500
- Rat (Acute)
- 2.650
- Rat (Chronic Oral)
- 1.770
- Fathead Minnow
- 3.710
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 318.740
- Hydration Free Energy
- -11.480
- Log(D) at pH=7.4
- 1.280
- Log(P)
- 2.05
- Log S
- -1.89
- Log(Vapor Pressure)
- -5.02
- Melting Point
- 139.01
- pKa Acid
- 8.83
- pKa Basic
- 4.96
| 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 | 0.7864 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7684 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7561 |