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Segetene B
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CC(=O)OCC(=O)O[C@H]1[C@]2(OC(=O)C)CC3=C([C@@]([C@H]2OC(=O)C)([C@H]([C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)O)OC(=O)C)C)CC(C3=O)(C)C |
|---|---|
| InChI | InChI=1S/C37H44O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,27+,28-,30+,32+,33+,35+,36+,37+/m0/s1 |
| InChIKey | YCIDDPJVGRDZIM-ZPVFSDAZSA-N |
| Formula | C37H44O14 |
| HBA | 14 |
| HBD | 1 |
| MW | 712.75 |
| Rotatable Bonds | 8 |
| TPSA | 195.1 |
| LogP | 2.96 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.59 |
| Exact Mass | 712.27 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia paralias | Euphorbiaceae | Plantae | 756629 |
Showing of synonyms
Segetene B
Pubchem:
11072574
Zinc:
ZINC000161242300
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC2CCC(C3)C2CC(C4)CC3C(=C45)CCC5=O
Level: 1
Mol. Weight: 712.75 g/mol
SMILES: O=C1CCC(=C12)C3CC(C2)CC4C(C3)CCC4
Level: 0
Mol. Weight: 712.75 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 712.75 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 177.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.36
- Plasma Protein Binding
- 96.77
- 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
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 10.16
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.48
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.04
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.92
- 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
- -328693.08
- Rat (Acute)
- 3.82
- Rat (Chronic Oral)
- 3.23
- Fathead Minnow
- 427.67
- 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
- 30890.7
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.09
- Log(P)
- 3.68
- Log S
- -4.59
- Log(Vapor Pressure)
- -1059.4
- Melting Point
- 213.04
- pKa Acid
- 3.63
- pKa Basic
- -0.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| N-terminal acetyltransferase A complex subunit NAT1 | P12945 | NAT1_YEAST | Saccharomyces cerevisiae | 2 | 0.7232 |
| N-terminal acetyltransferase A complex subunit NAT1 | P12945 | NAT1_YEAST | Saccharomyces cerevisiae | 2 | 0.7232 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7122 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7122 |
| [LysW]-aminoadipate kinase | O50147 | LYSZ_THET2 | Thermus thermophilus | 3 | 0.7106 |
| [LysW]-aminoadipate kinase | O50147 | LYSZ_THET2 | Thermus thermophilus | 3 | 0.7106 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7017 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7017 |