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Euphohelin C
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CC(=O)O[C@H]1[C@@H](C)[C@H]2O[C@]31C[C@@H]([C@@H]([C@@H]3[C@H]1O[C@]1(C)[C@@H](C[C@H](C([C@H]2OC(=O)c1ccccc1)(C)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)C |
|---|---|
| InChI | InChI=1S/C40H48O12/c1-21-20-40-30(31(21)49-36(44)26-15-11-9-12-16-26)34-39(8,52-34)29(47-24(4)42)19-28(46-23(3)41)38(6,7)35(50-37(45)27-17-13-10-14-18-27)32(51-40)22(2)33(40)48-25(5)43/h9-18,21-22,28-35H,19-20H2,1-8H3/t21-,22-,28+,29+,30+,31-,32+,33-,34+,35-,39+,40+/m0/s1 |
| InChIKey | DVZGCBZRQQTURR-PQWLBLBTSA-N |
| Formula | C40H48O12 |
| HBA | 12 |
| HBD | 0 |
| MW | 720.81 |
| Rotatable Bonds | 7 |
| TPSA | 153.26 |
| LogP | 5.25 |
| Number Rings | 6 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 720.31 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
Showing of synonyms
Euphohelin C
- Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [View]
Pubchem:
101982335
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(CC2)C(C234)C5C(O5)CCCCC(C(O4)CC3)OC(=O)c6ccccc6
Level: 2
Mol. Weight: 720.81 g/mol
SMILES: c1ccccc1C(=O)OC(CC2)C(C234)C5C(O5)CCCCCC(O4)CC3
Level: 1
Mol. Weight: 720.81 g/mol
SMILES: c1ccccc1C(=O)OC(C(O2)CC3)CCCCC(O4)C4C(C235)CCC5
Level: 1
Mol. Weight: 720.81 g/mol
SMILES: C1CCC(C123)C4C(O4)CCCCCC(O3)CC2
Level: 0
Mol. Weight: 720.81 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 720.81 g/mol
Antitumor
Absorption
- Caco-2 (logPapp)
- -4.78
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -0.13
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 623.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.8
- Plasma Protein Binding
- 79.7
- 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
- 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
- 11.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -12.89
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.3
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.78
- 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
- -1135826.24
- Rat (Acute)
- 4.79
- Rat (Chronic Oral)
- 2.42
- Fathead Minnow
- 1441.48
- 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
- 123350.3
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.18
- Log(P)
- 6.3
- Log S
- -5.86
- Log(Vapor Pressure)
- -4036.48
- Melting Point
- 127.85
- pKa Acid
- -5.22
- pKa Basic
- -2.06
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7652 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7652 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 2 | 0.7589 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 2 | 0.7589 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7052 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7052 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7015 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7015 |