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Zygophyloside M
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Bisdesmosidic Triterpene Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@H]4C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C41H66O12/c1-20-28(43)30(45)32(47)34(50-20)52-27-12-14-40(7)25(38(27,4)5)11-13-39(6)22-10-15-41(17-16-37(2,3)18-23(41)21(22)8-9-26(39)40)36(49)53-35-33(48)31(46)29(44)24(19-42)51-35/h8,20,22-35,42-48H,9-19H2,1-7H3/t20-,22-,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40+,41-/m1/s1 |
| InChIKey | LVPAYCUMUCPMRG-WNTBYJSBSA-N |
| Formula | C41H66O12 |
| HBA | 12 |
| HBD | 7 |
| MW | 750.97 |
| Rotatable Bonds | 5 |
| TPSA | 195.6 |
| LogP | 2.95 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 750.46 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zygophyllum gaetulum | Zygophyllaceae | Plantae | 512638 |
Showing of synonyms
Zygophyloside M
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 750.97 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 750.97 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 750.97 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 750.97 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 750.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.98
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 0.670
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 812.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.040
- Plasma Protein Binding
- 110.12
- 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
- Inhibitor
Excretion
- Clearance
- 1.580
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -19.090
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.760
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.040
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1475999.650
- Rat (Acute)
- 3.430
- Rat (Chronic Oral)
- 4.170
- Fathead Minnow
- 1870.080
- 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
- 163052.090
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 5.090
- Log(P)
- 3.72
- Log S
- -4.25
- Log(Vapor Pressure)
- -5262.95
- Melting Point
- 278.3
- pKa Acid
- -5.41
- pKa Basic
- 7.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8503 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7790 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.7117 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7111 |