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Succulentoside F
- Family: Plantae - Caryophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Hopane-Type Saponin
| Canonical Smiles | O[C@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O |
|---|---|
| InChI | InChI=1S/C40H68O12/c1-35(2)26(44)12-14-38(6)25-10-9-24-37(5)13-11-19(36(3,4)48)27(37)23(16-40(24,8)39(25,7)15-20(41)32(35)38)51-34-30(47)31(22(43)18-50-34)52-33-29(46)28(45)21(42)17-49-33/h19-34,41-48H,9-18H2,1-8H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38+,39+,40+/m0/s1 |
| InChIKey | WRMPENMOQASSJE-VXQIQOBDSA-N |
| Formula | C40H68O12 |
| HBA | 12 |
| HBD | 8 |
| MW | 740.97 |
| Rotatable Bonds | 5 |
| TPSA | 198.76 |
| LogP | 2.09 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 740.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Polycarpon succulentum | Caryophyllaceae | Plantae | 449198 |
Showing of synonyms
Succulentoside F
- Meselhy MR (1998). Hopane-type saponins from Polycarpon succulentum - II. Phytochemistry,1998,48(8),1415-1421. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CC(OCC2)OC(C(C34)CCC3)CC5C4CCC6C5CCC7C6CCCC7
Level: 2
Mol. Weight: 740.97 g/mol
SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCCC6
Level: 1
Mol. Weight: 740.97 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 740.97 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 740.97 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 740.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.07
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.39
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 432.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.69
- Plasma Protein Binding
- 98.47
- 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
- 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
- Non-Inhibitor
Excretion
- Clearance
- 0.15
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -8.07
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.24
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.58
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -785984.87
- Rat (Acute)
- 4.44
- Rat (Chronic Oral)
- 3.61
- Fathead Minnow
- 999.99
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 85839.45
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.99
- Log(P)
- 2.92
- Log S
- -3.38
- Log(Vapor Pressure)
- -2717.38
- Melting Point
- 268.09
- pKa Acid
- 2.31
- pKa Basic
- 6.71
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8589 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8589 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7891 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7891 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7622 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7622 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7575 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7575 |