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Solanine
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Glycoalkaloid
| Canonical Smiles | OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3 |
| InChIKey | ZGVSETXHNHBTRK-UHFFFAOYSA-N |
| Formula | C45H73NO15 |
| HBA | 16 |
| HBD | 9 |
| MW | 868.07 |
| Rotatable Bonds | 8 |
| TPSA | 240.69 |
| LogP | 0.16 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 61 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 867.5 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solanum nigrum | Solanaceae | Plantae | 4112 |
Showing of synonyms
Solanine
Alpha-Solanin
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
2-[5-Hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SCHEMBL2380177
CHEMBL1975187
DTXSID90860251
NSC96019
NSC-96019
NCI60_042141
NS00015437
Q373791
Solanid-5-en-3-yl 6-deoxyhexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranoside
- El-Ashaal H, Ghanem S, et al. (1999). Alkaloid production from regenerated Solanum plants. Fitoterapia, 1999, 70(4), 407-411. [View]
CPRiL:
53959
SMILES: C1CCCC(C2)N1C3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 868.07 g/mol
SMILES: C1CCCC(C2)N1C3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 868.07 g/mol
SMILES: C1CCCC(C2)N1C3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 868.07 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 868.07 g/mol
SMILES: C1CCCC(C2)N1C3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 868.07 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 868.07 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 868.07 g/mol
SMILES: C1CCCC(C2)N1C3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 868.07 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 868.07 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.63
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 834.68
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 109906.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.8
- Plasma Protein Binding
- 4.71
- 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
- 1.01
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -2552.3
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.75
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.54
- 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
- -199472872.34
- Rat (Acute)
- 3.52
- Rat (Chronic Oral)
- 4.19
- Fathead Minnow
- 251799.13
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 22431912.25
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1.37
- Log(P)
- 2.74
- Log S
- -2.45
- Log(Vapor Pressure)
- -738551.53
- Melting Point
- 211.06
- pKa Acid
- -5304.26
- pKa Basic
- -9.18
No predicted protein targets found for this compound.