(22S,25S)-16-O-beta-D-xylopyranosyl-5alpha-cholestan-3beta,16beta,22,26-tetraol-3-O-beta-D-glucopyranosyl-(1→2)-O- [beta-D-glucopyranosyl-(1→3)]-O-beta-D-glucopyranosyl- (1→4)-beta-D-galactopyranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Steroidal Glycoside
| Canonical Smiles | OC[C@H](CC[C@H]([C@H](C1C(O[C@@H]2OCC(C(C2O)O)O)CC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1OC1OC(CO)C([C@H]([C@@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O)C)O)C |
|---|---|
| InChI | InChI=1S/C55H94O27/c1-21(15-56)5-8-28(60)22(2)35-31(76-49-42(69)36(63)29(61)19-73-49)14-27-25-7-6-23-13-24(9-11-54(23,3)26(25)10-12-55(27,35)4)75-51-45(72)41(68)46(34(18-59)79-51)80-53-48(82-52-44(71)40(67)38(65)32(16-57)77-52)47(39(66)33(17-58)78-53)81-50-43(70)37(64)30(62)20-74-50/h21-53,56-72H,5-20H2,1-4H3/t21-,22+,23-,24?,25?,26?,27?,28+,29?,30+,31?,32?,33?,34?,35?,36?,37-,38?,39+,40+,41+,42?,43?,44-,45?,46-,47-,48?,49-,50-,51+,52?,53-,54-,55-/m0/s1 |
| InChIKey | FJKICAXMHALQAN-BWPSCZQCSA-N |
| Formula | C55H94O27 |
| HBA | 27 |
| HBD | 17 |
| MW | 1187.33 |
| Rotatable Bonds | 19 |
| TPSA | 436.21 |
| LogP | -5.22 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 82 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 1186.6 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tribulus alatus | Zygophyllaceae | Plantae | 2603137 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC5C4CCC(C5)OC(OC6)CCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 5
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC5C4CCC(C5)OC(OC6)CCC6OC(OCCC7)C7OC8CCCCO8
Level: 4
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC5C4CCC(C5)OC(OC6)CCC6OC(OCC7)CC7OC8CCCCO8
Level: 4
Mol. Weight: 1187.33 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 4
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1187.33 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC(OCCC6)C6OC7CCCCO7
Level: 3
Mol. Weight: 1187.33 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC(OCC6)CC6OC7CCCCO7
Level: 3
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC4CCCOC4
Level: 3
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 1187.33 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1187.33 g/mol
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC5C4CCCC5
Level: 1
Mol. Weight: 1187.33 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1187.33 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1187.33 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1187.33 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 1187.33 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1187.33 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.6
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 12845197.31
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1678716655.93
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.55
- Plasma Protein Binding
- 21.17
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -39043134.29
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -16.13
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- 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
- -3046789774347.35
- Rat (Acute)
- 4.17
- Rat (Chronic Oral)
- 6534.52
- Fathead Minnow
- 3845919071.07
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 342679396425.92
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -190488.07
- Log(P)
- -24.43
- Log S
- -1.47
- Log(Vapor Pressure)
- -11284256326.93
- Melting Point
- -1166.91
- pKa Acid
- -82223531.92
- pKa Basic
- -661479.71