(25R)-3beta-{O-alpha-L-Rhamnopyranosyl-(1→2)-[O-beta-D-glucopyranosyl-(1→4)-O-alpha-L-rhamnopyranosyl-(1→4)]-beta-D-glucopyranosyl}-22alpha-N-spirosol-5-ene
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Glycosidic Steroidal Alkaloid
| Canonical Smiles | OC[C@H]1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C51H83NO20/c1-20-9-14-51(52-17-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(60)35(57)33(55)22(3)64-45)41(63)43(31(19-54)68-48)70-46-40(62)37(59)42(23(4)65-46)69-47-39(61)36(58)34(56)30(18-53)67-47/h7,20-23,25-48,52-63H,8-19H2,1-6H3/t20?,21?,22-,23-,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?/m1/s1 |
| InChIKey | MJTVVRUDYJNHJC-SZAVSVHQSA-N |
| Formula | C51H83NO20 |
| HBA | 21 |
| HBD | 12 |
| MW | 1030.21 |
| Rotatable Bonds | 10 |
| TPSA | 317.63 |
| LogP | -1.36 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 72 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1029.55 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solanum aculeastrum | Solanaceae | Plantae | 329759 |
Showing of synonyms
No compound-protein relationship available.
SMILES: N1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC(OC9)CCC9OC1CCCCO1
Level: 4
Mol. Weight: 1030.21 g/mol
SMILES: N1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 1030.21 g/mol
SMILES: N1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9
Level: 3
Mol. Weight: 1030.21 g/mol
SMILES: O1CCCCC1OC(COC2)CC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1030.21 g/mol
SMILES: N1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1030.21 g/mol
SMILES: N1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 1030.21 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1030.21 g/mol
SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1030.21 g/mol
SMILES: N1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 1030.21 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1030.21 g/mol
SMILES: N1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 1030.21 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1030.21 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
- 151156.25
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 19755208.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.75
- Plasma Protein Binding
- 38.05
- 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
- 0.69
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -459454.38
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.17
- 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
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -35854749509.51
- Rat (Acute)
- 3.75
- Rat (Chronic Oral)
- 76.87
- Fathead Minnow
- 45258975.12
- 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
- 4032661541.25
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -2231.6
- Log(P)
- 1.07
- Log S
- -2.5
- Log(Vapor Pressure)
- -132793319.26
- Melting Point
- 246.36
- pKa Acid
- -967519.31
- pKa Basic
- -7766.1
No predicted protein targets found for this compound.