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Caloncobalactone C
- Family: Plantae - Flacourtiaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Phytosterol
| Canonical Smiles | C=C1CC[C@]2([C@@H](C1)[C@@]13CC[C@@]4([C@@H]([C@]3([C@H](C2)OC1=O)C)CC[C@]1([C@H]4CCC(=O)[C@@H]1C)C)C)C |
|---|---|
| InChI | InChI=1S/C29H42O3/c1-17-9-11-25(3)16-23-28(6)21-10-12-26(4)18(2)19(30)7-8-20(26)27(21,5)13-14-29(28,22(25)15-17)24(31)32-23/h18,20-23H,1,7-16H2,2-6H3/t18-,20+,21-,22+,23-,25+,26+,27-,28-,29-/m0/s1 |
| InChIKey | VWWIQUPEGPHXDE-ZQGYFWGMSA-N |
| Formula | C29H42O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 438.65 |
| Rotatable Bonds | 0 |
| TPSA | 43.37 |
| LogP | 6.5 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 438.31 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caloncoba glauca | Flacourtiaceae | Plantae | 2806806 |
Showing of synonyms
Caloncobalactone C
- Simo Mpetga J, He H, et al. (2014). Further cycloartane and friedelane triterpenoids from the leaves of Caloncoba glauca. Phytochemistry Letters, 2014, 7, 52-56. [View]
Pubchem:
101618889
Zinc:
ZINC000238773878
No compound-protein relationship available.
SMILES: C1CC(=C)CC2C1CC(OC3=O)C(C234)C5C(CC4)C6C(CC5)CC(=O)CC6
Level: 0
Mol. Weight: 438.65 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.5
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.12
- Plasma Protein Binding
- 88.72
- 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
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.5
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.47
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.65
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -87.8
- Rat (Acute)
- 2.18
- Rat (Chronic Oral)
- 2.15
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 498.5
- Hydration Free Energy
- -2.63
- Log(D) at pH=7.4
- 5.91
- Log(P)
- 5.73
- Log S
- -6.13
- Log(Vapor Pressure)
- -8.3
- Melting Point
- 206.43
- pKa Acid
- 10.07
- pKa Basic
- 5.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.9413 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7415 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7281 |