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Guyonianin F
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Jatrophane Diterpenoid
| Canonical Smiles | CC(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)[C@H]2O[C@H]2[C@H](C)[C@@H]([C@@]2([C@H]3[C@H]([C@@]([C@@H]1OC(=O)C)(O)CCC(=O)O[C@H]3[C@](C2)(C)OC(=O)C)OC(=O)c1ccccc1)O)OC(=O)C |
|---|---|
| InChI | InChI=1S/C39H50O17/c1-18-27-32(54-27)36(7,8)33(51-21(4)42)28(49-19(2)40)34(52-22(5)43)38(47)16-15-25(45)53-30-26(31(38)55-35(46)24-13-11-10-12-14-24)39(48,29(18)50-20(3)41)17-37(30,9)56-23(6)44/h10-14,18,26-34,47-48H,15-17H2,1-9H3/t18-,26+,27-,28-,29-,30+,31+,32-,33+,34+,37+,38-,39+/m0/s1 |
| InChIKey | AYEWXCGYVJFQDW-FQZPHRHVSA-N |
| Formula | C39H50O17 |
| HBA | 17 |
| HBD | 2 |
| MW | 790.81 |
| Rotatable Bonds | 7 |
| TPSA | 237.09 |
| LogP | 1.89 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 790.3 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia guyoniana | Euphorbiaceae | Plantae | 1138347 |
Showing of synonyms
Guyonianin F
Pubchem:
101499040
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C2CCCCC(O3)C34)C5C(CC4)CCC5OC(=O)CC2
Level: 1
Mol. Weight: 790.81 g/mol
SMILES: C12C(O2)CCCCC3CC4C(CC1)CCC4OC(=O)CC3
Level: 0
Mol. Weight: 790.81 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 790.81 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.39
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 10.26
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2021.53
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.1
- Plasma Protein Binding
- 65.46
- 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
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -50.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.22
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.34
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -3674569.67
- Rat (Acute)
- 4.88
- Rat (Chronic Oral)
- 3.34
- Fathead Minnow
- 4643.19
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 408033.78
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.63
- Log(P)
- 2.59
- Log S
- -3.92
- Log(Vapor Pressure)
- -13393.27
- Melting Point
- 172.83
- pKa Acid
- -66.14
- pKa Basic
- -5.18