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Euphohelionon
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | C/C/1=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]32O[C@H]([C@@H]2[C@@H](C[C@H]1OC(=O)c1ccccc1)C2(C)C)[C@@H]([C@@H]3OC(=O)c1ccccc1)C)C |
|---|---|
| InChI | InChI=1S/C41H44O7/c1-24-21-31-34(46-38(43)28-17-11-7-12-18-28)25(2)23-41(31)36(47-39(44)29-19-13-8-14-20-29)26(3)35(48-41)33-30(40(33,4)5)22-32(24)45-37(42)27-15-9-6-10-16-27/h6-21,25-26,30-36H,22-23H2,1-5H3/b24-21-/t25-,26-,30+,31-,32+,33-,34-,35-,36-,41+/m0/s1 |
| InChIKey | RQJBWZAKLTVWPW-OLZBTKDCSA-N |
| Formula | C41H44O7 |
| HBA | 7 |
| HBD | 0 |
| MW | 648.8 |
| Rotatable Bonds | 6 |
| TPSA | 88.13 |
| LogP | 7.72 |
| Number Rings | 7 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 648.31 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
Showing of synonyms
Euphohelionon
- 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:
90477787
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC2CC(O3)C(C4)C4CC(OC(=O)c5ccccc5)C=CC(C236)C(CC6)OC(=O)c7ccccc7
Level: 3
Mol. Weight: 648.8 g/mol
SMILES: c1ccccc1C(=O)OC2CC(O3)C(C4)C4CCC=CC(C235)C(CC5)OC(=O)c6ccccc6
Level: 2
Mol. Weight: 648.8 g/mol
SMILES: c1ccccc1C(=O)OC2CC(O3)C(C4)C4CC(C=CC(C235)CCC5)OC(=O)c6ccccc6
Level: 2
Mol. Weight: 648.8 g/mol
SMILES: c1ccccc1C(=O)OC(CC2)C(C234)C=CC(CC5C(C5)C(O4)CC3)OC(=O)c6ccccc6
Level: 2
Mol. Weight: 648.8 g/mol
SMILES: c1ccccc1C(=O)OC2CC(O3)C(C4)C4CCC=CC(C235)CCC5
Level: 1
Mol. Weight: 648.8 g/mol
SMILES: c1ccccc1C(=O)OC(CC2)C(C234)C=CCCC5C(C5)C(O4)CC3
Level: 1
Mol. Weight: 648.8 g/mol
SMILES: c1ccccc1C(=O)OC(C=CC(C234)CCC3)CC5C(C5)C(O4)CC2
Level: 1
Mol. Weight: 648.8 g/mol
SMILES: C1CC(O2)C(C3)C3CCC=CC(C124)CCC4
Level: 0
Mol. Weight: 648.8 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 648.8 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.71
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.2
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 199.61
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.42
- Plasma Protein Binding
- 105.28
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.06
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.25
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.75
- Micronucleos
- Safe
- 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
- -367231.17
- Rat (Acute)
- 3.26
- Rat (Chronic Oral)
- 2.63
- Fathead Minnow
- 475.25
- 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
- 36645.85
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 7.35
- Log(P)
- 10.22
- Log S
- -7.21
- Log(Vapor Pressure)
- -1213.49
- Melting Point
- 141.8
- pKa Acid
- 6.86
- pKa Basic
- 2.97
| 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 | 0.9418 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.9418 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 3 | 0.8587 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 3 | 0.8587 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.8178 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.8178 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.8031 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.8031 |
| Metallo-beta-lactamase type 2 | P52699 | BLAB_SERMA | Serratia marcescens | 3 | 0.7786 |
| Metallo-beta-lactamase type 2 | P52699 | BLAB_SERMA | Serratia marcescens | 3 | 0.7786 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7730 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7730 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7716 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7716 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7446 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7446 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7398 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7398 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 2 | 0.7395 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 2 | 0.7395 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7317 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7317 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 2 | 0.7228 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 2 | 0.7228 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 2 | 0.7202 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 2 | 0.7202 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7130 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7130 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7103 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7103 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7067 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7067 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 2 | 0.7042 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 2 | 0.7042 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7035 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7035 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7027 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7027 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7005 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7005 |