(25S)-5alpha-spirostan-3beta-ol-3-O-beta-D-galactopyranosyl- (1→2)-O-[beta-D-glucopyranosyl-(1→3)]-O-beta-Dglucopyranosyl-(1→4)-beta-D-galactopyranoside
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Steroidal Glycoside
| Canonical Smiles | OCC1O[C@@H](OC2CC[C@]3([C@H](C2)CCC2C3CC[C@]3(C2CC2C3[C@H](C)C3(O2)CC[C@@H](CO3)C)C)C)C([C@H]([C@H]1O[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)O)O |
|---|---|
| InChI | InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21-,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?/m0/s1 |
| InChIKey | BJNQXJIQCPPOHN-YVSYBRMZSA-N |
| Formula | C50H82O22 |
| HBA | 22 |
| HBD | 12 |
| MW | 1035.18 |
| Rotatable Bonds | 11 |
| TPSA | 335.06 |
| LogP | -2.27 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 72 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 1034.53 |
| 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: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(OC9CCCCO9)C8OC1CCCCO1
Level: 4
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCCC8)C8OC9CCCCO9
Level: 3
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9
Level: 3
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC4CCCOC4
Level: 3
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 1035.18 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1035.18 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1035.18 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 1035.18 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1035.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.62
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 174677.72
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 22829242.57
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.73
- Plasma Protein Binding
- 41.75
- 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
- 0.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -530947.81
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.99
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- 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
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -41433965748.28
- Rat (Acute)
- 3.79
- Rat (Chronic Oral)
- 88.22
- Fathead Minnow
- 52301556.67
- 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
- 4660169043.21
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -2581.51
- Log(P)
- 0.44
- Log S
- -2.16
- Log(Vapor Pressure)
- -153456793.18
- Melting Point
- 175.24
- pKa Acid
- -1118088.14
- pKa Basic
- -8978.39
No predicted protein targets found for this compound.