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Solanidin

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

Canonical Smiles	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C
InChI	InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKey	JVKYZPBMZPJNAJ-OQFNDJACSA-N
Formula	C₂₇H₄₃NO
HBA	2
HBD	1
MW	397.65
Rotatable Bonds	0
TPSA	23.47
LogP	5.66
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	29
Formal Charge	0
Fraction CSP3	0.93
Exact Mass	397.33
Number of Lipinski Rule Violations	1

#	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: 65727

Cas: 80-78-4

Zinc: ZINC000008220551

Kegg Ligand: C06543

Chebi: 28374

Metabolights: MTBLC28374

Chembl: CHEMBL1980466

CPRiL: 53960

SMILES: C1CCCC(C2)N1C3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6

Level: 0

Mol. Weight: 397.65 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp): -4.91
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.57
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.06

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.97
Plasma Protein Binding: 67.85
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: Inhibitor
CYP 2D6 Substrate: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 16.44
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -0.33
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.4
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 5.85
Micronucleos: Safe
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: Toxic
T. Pyriformis: -39.72
Rat (Acute): 2.52
Rat (Chronic Oral): 1.59
Fathead Minnow: 3.78
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: 445.48
Hydration Free Energy: -4.13
Log(D) at pH=7.4: 5.0
Log(P): 6.14
Log S: -5.33
Log(Vapor Pressure): -7.3
Melting Point: 184.71
pKa Acid: 13.58
pKa Basic: 10.4

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	3	0.9255
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	3	0.9255
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.9173
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.9173
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.9134
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.9134
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.9035
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.9035
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.8924
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.8924
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8814
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8814
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.8795
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.8795
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8758
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8758
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8384
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8384
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8236
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8236
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8168
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8168
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	3	0.8137
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	3	0.8137
Japanin	M1MR49	M1MR49_RHIAP	Rhipicephalus appendiculatus	4	0.7577
Japanin	M1MR49	M1MR49_RHIAP	Rhipicephalus appendiculatus	4	0.7577
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7409
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7409
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7176
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7176
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	3	0.7144
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	3	0.7144
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7075
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7075
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7021
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7021

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