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Euphosantianane D
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Premyrsinane Diterpenoid
| Canonical Smiles | CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C(CC)C)[C@]1(COC(=O)c3cccnc3)[C@H](OC(=O)C)C[C@H]3[C@@H]([C@H]1[C@](C2=O)(C)OC(=O)C)C3(C)C)O |
|---|---|
| InChI | InChI=1S/C38H51NO12/c1-10-19(3)32(43)50-31-28-29(49-26(42)11-2)20(4)16-38(28,46)34(45)36(9,51-22(6)41)30-27-24(35(27,7)8)15-25(48-21(5)40)37(30,31)18-47-33(44)23-13-12-14-39-17-23/h12-14,17,19-20,24-25,27-31,46H,10-11,15-16,18H2,1-9H3/t19?,20-,24-,25+,27-,28+,29-,30-,31+,36-,37+,38+/m0/s1 |
| InChIKey | PVDFIFNRQXWDSS-VCIRRUGXSA-N |
| Formula | C38H51NO12 |
| HBA | 13 |
| HBD | 1 |
| MW | 713.82 |
| Rotatable Bonds | 10 |
| TPSA | 181.69 |
| LogP | 4.02 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 713.34 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia sanctae-catharinae | Euphorbiaceae | Plantae | 3990 |
Showing of synonyms
Euphosantianane D
No compound-protein relationship available.
SMILES: c1ncccc1C(=O)OCC23C(C4C(C4)CC2)CC(=O)C5C(C3)CCC5
Level: 1
Mol. Weight: 713.82 g/mol
SMILES: C12C(C1)CCC3C2CC(=O)C4C(C3)CCC4
Level: 0
Mol. Weight: 713.82 g/mol
SMILES: c1ccncc1
Level: 0
Mol. Weight: 713.82 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.29
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.4
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 231.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.3
- Plasma Protein Binding
- 98.76
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 8.81
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.51
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.39
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -423608.15
- Rat (Acute)
- 4.01
- Rat (Chronic Oral)
- 2.92
- Fathead Minnow
- 546.49
- 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
- 41957.68
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.03
- Log(P)
- 4.2
- Log S
- -5.23
- Log(Vapor Pressure)
- -1395.08
- Melting Point
- 195.73
- pKa Acid
- 4.63
- pKa Basic
- 1.76