Solanigroside C

Details

• Internal ID: a2fce8ac-3ba7-46c5-a1aa-03be71edea9f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,3R,3'R,4R,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1=O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)O)C)OC1=O)O
• InChI: InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(57)23(13-52)69-46/h17-43,45-48,52-66H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43-,45-,46+,47+,48+,49+,50-,51-/m1/s1
• InChI Key: CEOFBCAKZKYATO-CXLACSAPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₆
• Molecular Weight: 1111.20 g/mol
• Exact Mass: 1110.50943272 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -5.44
• H-Bond Acceptor: 26
• H-Bond Donor: 15
• Rotatable Bonds: 12

Synonyms

• CHEMBL509104

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5734	57.34%
Caco-2	-	0.8783	87.83%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	0.8730	87.30%
OATP1B1 inhibitior	+	0.8572	85.72%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9123	91.23%
P-glycoprotein inhibitior	+	0.7385	73.85%
P-glycoprotein substrate	+	0.5404	54.04%
CYP3A4 substrate	+	0.7537	75.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.9264	92.64%
CYP2C8 inhibition	+	0.5812	58.12%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9049	90.49%
Skin irritation	-	0.6168	61.68%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.8596	85.96%
Human Ether-a-go-go-Related Gene inhibition	+	0.8287	82.87%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9422	94.22%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7927	79.27%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.8623	86.23%
Androgen receptor binding	+	0.7454	74.54%
Thyroid receptor binding	-	0.4891	48.91%
Glucocorticoid receptor binding	+	0.7000	70.00%
Aromatase binding	+	0.6378	63.78%
PPAR gamma	+	0.7868	78.68%
Honey bee toxicity	-	0.5486	54.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8173	81.73%

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	97.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.18%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.08%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.57%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.73%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.05%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.38%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	87.26%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.63%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.60%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.29%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.05%	85.14%
CHEMBL1871	P10275	Androgen Receptor	83.07%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.86%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.93%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.30%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.69%	90.08%
CHEMBL2581	P07339	Cathepsin D	80.02%	98.95%

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: 16083118
• NPASS: NPC22861
• LOTUS: LTS0095028
• wikiData: Q104955908