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Glaucalactone B
- Family: Plantae - Flacourtiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]23[C@]1(C)CC[C@@]1([C@H]3C[C@@](OC2=O)(C)[C@@H](C1)O)C |
|---|---|
| InChI | InChI=1S/C29H46O4/c1-17-18(30)7-8-19-25(17,3)10-9-20-26(19,4)12-14-29-21-15-28(6,33-23(29)32)22(31)16-24(21,2)11-13-27(20,29)5/h17-22,30-31H,7-16H2,1-6H3/t17-,18-,19+,20-,21+,22+,24-,25+,26-,27+,28-,29-/m0/s1 |
| InChIKey | PYUPRTNLFHOULL-OPMPOFIESA-N |
| Formula | C29H46O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 458.68 |
| Rotatable Bonds | 0 |
| TPSA | 66.76 |
| LogP | 5.49 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 458.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caloncoba glauca | Flacourtiaceae | Plantae | 2806806 |
Showing of synonyms
Glaucalactone B
- 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:
102217991
Zinc:
ZINC000255260264
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(CC3)C2C(C345)CCC6C5CC(CC6)OC4=O
Level: 0
Mol. Weight: 458.68 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.82
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.61
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.25
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.49
- Plasma Protein Binding
- 84.7
- 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
- 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
- 6.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.5
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.39
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.81
- 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
- Toxic
- T. Pyriformis
- -114.5
- Rat (Acute)
- 2.17
- Rat (Chronic Oral)
- 2.18
- Fathead Minnow
- 3.81
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 481.72
- Hydration Free Energy
- -2.48
- Log(D) at pH=7.4
- 5.42
- Log(P)
- 5.21
- Log S
- -6.25
- Log(Vapor Pressure)
- -8.95
- Melting Point
- 262.07
- pKa Acid
- 9.81
- pKa Basic
- 7.77
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7762 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7479 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7123 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7112 |