Solanigroside H

Details

• Internal ID: 0a9433a3-c8a3-4436-a0ba-1a3a2ca33aed
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C51H82O22/c1-20-9-14-50(64-19-20)23(4)51(63)31(73-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,51)6)67-47-43(72-44-38(60)35(57)32(54)21(2)65-44)40(62)41(30(18-53)69-47)70-46-42(37(59)33(55)22(3)66-46)71-45-39(61)36(58)34(56)29(17-52)68-45/h7,20-23,25-47,52-63H,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
• InChI Key: DYHUTWXSTAKMRJ-WFWBPIRHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₂
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.52977424 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.82
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

• CHEMBL449197

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8876	88.76%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8478	84.78%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9084	90.84%
P-glycoprotein inhibitior	+	0.7400	74.00%
P-glycoprotein substrate	+	0.6130	61.30%
CYP3A4 substrate	+	0.7407	74.07%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7845	78.45%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9066	90.66%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9070	90.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8314	83.14%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9750	97.50%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8303	83.03%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8548	85.48%
Androgen receptor binding	+	0.7665	76.65%
Thyroid receptor binding	+	0.5273	52.73%
Glucocorticoid receptor binding	+	0.6580	65.80%
Aromatase binding	+	0.6412	64.12%
PPAR gamma	+	0.8049	80.49%
Honey bee toxicity	-	0.5819	58.19%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9442	94.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.38%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.95%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.72%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.85%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.97%	97.53%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.47%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.18%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.67%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.56%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	88.39%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	87.26%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.57%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.51%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.31%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.18%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	85.62%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.40%	86.92%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.14%	93.56%
CHEMBL325	Q13547	Histone deacetylase 1	83.88%	95.92%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.50%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.67%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.77%	94.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.77%	94.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.28%	96.39%

Plants that contains it

• Achillea millefolium
• Alcea nudiflora
• Alocasia macrorrhizos
• Anaphalis margaritacea
• Angelica sinensis
• Boronia lanceolata
• Campanula pendula
• Carissa spinarum
• Chloranthus holostegius
• Clerodendrum infortunatum
• Corydalis crystallina
• Eucalyptus campanulata
• Euphorbia cattimandoo
• Hemiphragma heterophyllum
• Lasianthus attenuatus var. attenuatus
• Lomandra hastilis
• Mercurialis leiocarpa
• Morisonia scabrida
• Neolitsea sericea
• Ochradenus baccatus
• Plantago ovata
• Podocarpus sellowii
• Podophyllum pleianthum
• Primula denticulata
• Rubus niveus
• Solanum nigrum
• Spinacia oleracea
• Teucrium cossonii
• Thujopsis dolabrata
• Turnera ulmifolia

Cross-Links

• PubChem: 16083123
• NPASS: NPC250781
• LOTUS: LTS0171314
• wikiData: Q104991377