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Caspicaiene
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | CC(=O)O[C@@H]1C2C(C)(C)C(=O)C=C[C@@]2(C)[C@@]2(C34C1OOC(=O)C4C(C(=C)C3)([C@H](C2O)OC(=O)C)C)C |
|---|---|
| InChI | InChI=1S/C27H34O9/c1-12-11-27-18-22(32)36-35-20(27)16(33-13(2)28)17-23(4,5)15(30)9-10-24(17,6)26(27,8)19(31)21(25(12,18)7)34-14(3)29/h9-10,16-21,31H,1,11H2,2-8H3/t16-,17?,18?,19?,20?,21+,24-,25?,26-,27?/m1/s1 |
| InChIKey | KUVWFENIBLGCNF-APKODVJJSA-N |
| Formula | C27H34O9 |
| HBA | 9 |
| HBD | 1 |
| MW | 502.56 |
| Rotatable Bonds | 2 |
| TPSA | 125.43 |
| LogP | 2.46 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 502.22 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gleditsia caspia | Trichocomaceae | Fungi | 66090 |
Showing of synonyms
Caspicaiene
Pubchem:
170988712
No compound-protein relationship available.
SMILES: C=C(C1)C(C2C134)CCC3C5C(CC(=O)C=C5)CC4OOC2=O
Level: 0
Mol. Weight: 502.56 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.65
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.63
- Plasma Protein Binding
- 82.83
- 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
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.38
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.63
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.51
- Micronucleos
- Toxic
- 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
- Safe
- T. Pyriformis
- -300.44
- Rat (Acute)
- 4.24
- Rat (Chronic Oral)
- 2.39
- Fathead Minnow
- 4.2
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 416.09
- Hydration Free Energy
- -2.66
- Log(D) at pH=7.4
- 2.15
- Log(P)
- 1.98
- Log S
- -4.49
- Log(Vapor Pressure)
- -8.23
- Melting Point
- 224.57
- pKa Acid
- 5.6
- pKa Basic
- 1.85
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7421 |