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Euphosantianane C
- 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)c1ccccc1)[C@]1(COC(=O)c3ccccc3)[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/C41H48O12/c1-8-29(44)51-32-22(2)20-41(48)31(32)34(52-36(46)26-17-13-10-14-18-26)40(21-49-35(45)25-15-11-9-12-16-25)28(50-23(3)42)19-27-30(38(27,5)6)33(40)39(7,37(41)47)53-24(4)43/h9-18,22,27-28,30-34,48H,8,19-21H2,1-7H3/t22-,27-,28+,30-,31+,32-,33-,34+,39-,40+,41+/m0/s1 |
| InChIKey | VZRRRAUUWNGHNA-HUCZTCEXSA-N |
| Formula | C41H48O12 |
| HBA | 12 |
| HBD | 1 |
| MW | 732.82 |
| Rotatable Bonds | 9 |
| TPSA | 168.8 |
| LogP | 4.89 |
| Number Rings | 6 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.56 |
| Exact Mass | 732.31 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia sanctae-catharinae | Euphorbiaceae | Plantae | 3990 |
Showing of synonyms
Euphosantianane C
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OCC23C(C4C(C4)CC2)CC(=O)C5C(CCC5)C3OC(=O)c6ccccc6
Level: 2
Mol. Weight: 732.82 g/mol
SMILES: c1ccccc1C(=O)OCC23C(C4C(C4)CC2)CC(=O)C5C(C3)CCC5
Level: 1
Mol. Weight: 732.82 g/mol
SMILES: c1ccccc1C(=O)OC2C(CCC3)C3C(=O)CC4C2CCC(C45)C5
Level: 1
Mol. Weight: 732.82 g/mol
SMILES: C12C(C1)CCC3C2CC(=O)C4C(C3)CCC4
Level: 0
Mol. Weight: 732.82 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 732.82 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.24
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 2.13
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 942.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.68
- Plasma Protein Binding
- 103.22
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 10.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -23.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.42
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.16
- 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
- -1715258.25
- Rat (Acute)
- 4.17
- Rat (Chronic Oral)
- 3.52
- Fathead Minnow
- 2171.02
- 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
- 188232.79
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.32
- Log(P)
- 5.95
- Log S
- -6.15
- Log(Vapor Pressure)
- -6168.2
- Melting Point
- 206.98
- pKa Acid
- -17.09
- pKa Basic
- 0.65
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8933 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7945 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7597 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7454 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7441 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7310 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 2 | 0.7239 |
| Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 2 | 0.7088 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7079 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 2 | 0.7044 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7039 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7013 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7013 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7010 |