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Guttiferone BL
- Family: Plantae - Clusiaceae
- Kingdom: Plantae
- Class: Benzophenone
| Canonical Smiles | CC(=CC[C@@H]1CC2=C(OC1(C)C)C(=O)[C@]1(C(=O)[C@]2(C(=O)c2ccc(c(c2)O)O)C(C)(C)[C@H](C1)CC=C(C)C)CC=C(C)C)C |
|---|---|
| InChI | InChI=1S/C38H50O6/c1-22(2)11-14-26-20-28-31(44-36(26,9)10)33(42)37(18-17-24(5)6)21-27(15-12-23(3)4)35(7,8)38(28,34(37)43)32(41)25-13-16-29(39)30(40)19-25/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1 |
| InChIKey | SIKHVDFZJSDHME-LPSZMIQCSA-N |
| Formula | C38H50O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 602.81 |
| Rotatable Bonds | 8 |
| TPSA | 100.9 |
| LogP | 8.59 |
| Number Rings | 4 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 602.36 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Allanblackia gabonensis | Clusiaceae | Plantae | 469913 |
Showing of synonyms
Guttiferone BL
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)C23C4=C(OCCC4)C(=O)C(C2=O)CCC3
Level: 1
Mol. Weight: 602.81 g/mol
SMILES: O1CCCC(=C12)C3C(=O)C(C2=O)CCC3
Level: 0
Mol. Weight: 602.81 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 602.81 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.76
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 3.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.27
- Plasma Protein Binding
- 110.0
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 8.72
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.04
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.25
- 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
- -9111.66
- Rat (Acute)
- 2.5
- Rat (Chronic Oral)
- 2.87
- Fathead Minnow
- 27.8
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 375.72
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.54
- Log(P)
- 9.37
- Log S
- -7.14
- Log(Vapor Pressure)
- -14.12
- Melting Point
- 214.13
- pKa Acid
- 7.02
- pKa Basic
- 2.25
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8059 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7593 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7181 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7067 |