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Alpha-solanine

Family: Plantae - Solanaceae
Kingdom: Plantae
Class: Alkaloid
- Subclass: Glycoalkaloid

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)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/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
InChIKey	ZGVSETXHNHBTRK-UDJLNJFBSA-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 tuberosum	Solanaceae	Plantae	4113

Showing of synonyms

Al-Ashaal HA (2010). Regeneration, in vitro glycoalkaloids production and evaluation of bioactivity of callus methanolic extract of Solanum tuberosum L.. Fitoterapia,2010,81(6),600-606. [View] [PubMed]

Pubchem: 9549171

Cas: 51938-42-2

Zinc: ZINC000254003405

Chebi: 9188

Metabolights: MTBLC9188

Chembl: CHEMBL1392894

Bindingdb: 89803

CPRiL: 96524

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

Cytotoxic

Absorption

Caco-2 (logPapp): -6.54
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 834.680
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 109906.45

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.810
Plasma Protein Binding: 81.79
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: 0.480
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -2549.640
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: 4.530
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Toxic
NR-ER-LBD: Toxic
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -199472872.340
Rat (Acute): 3.530
Rat (Chronic Oral): 4.140
Fathead Minnow: 251796.150
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: 22431780.070
Hydration Free Energy: -2.920
Log(D) at pH=7.4: 0.800
Log(P): 2.63
Log S: -2.56
Log(Vapor Pressure): -738487.38
Melting Point: 210.87
pKa Acid: -5301.21
pKa Basic: -7.05

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.8444
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.8444
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7631
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7631
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7617
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7617
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7360
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7360

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