12-Hydroxysolasonine

Details

• Internal ID: e9e911cb-a572-4d6b-987d-9558a6227ebe
• 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-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-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
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)NC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)O)C)C)NC1
• InChI: InChI=1S/C45H73NO17/c1-18-8-11-45(46-15-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(49)44(25,30)5)58-42-39(62-40-36(55)34(53)31(50)20(3)57-40)38(33(52)28(17-48)60-42)61-41-37(56)35(54)32(51)27(16-47)59-41/h6,18-20,22-42,46-56H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-/m1/s1
• InChI Key: CZFRCHHNOGJLJQ-BFGMSUTKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₇
• Molecular Weight: 900.10 g/mol
• Exact Mass: 899.48784986 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -1.24
• H-Bond Acceptor: 18
• H-Bond Donor: 11
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8227	82.27%
Caco-2	-	0.8834	88.34%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5883	58.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8798	87.98%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8104	81.04%
P-glycoprotein inhibitior	+	0.7187	71.87%
P-glycoprotein substrate	+	0.6122	61.22%
CYP3A4 substrate	+	0.7297	72.97%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9497	94.97%
CYP2C9 inhibition	-	0.9216	92.16%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7464	74.64%
CYP inhibitory promiscuity	-	0.8790	87.90%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4623	46.23%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9107	91.07%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.8718	87.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.7581	75.81%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8526	85.26%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8172	81.72%
Acute Oral Toxicity (c)	III	0.6991	69.91%
Estrogen receptor binding	+	0.8489	84.89%
Androgen receptor binding	+	0.6733	67.33%
Thyroid receptor binding	-	0.5564	55.64%
Glucocorticoid receptor binding	-	0.5077	50.77%
Aromatase binding	+	0.6781	67.81%
PPAR gamma	+	0.7501	75.01%
Honey bee toxicity	-	0.6430	64.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7285	72.85%

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	99.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.48%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.32%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.28%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.97%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.32%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.69%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.47%	89.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.73%	92.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.64%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.08%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.82%	92.94%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.26%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.97%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.06%	95.89%

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 lycocarpum
• Solanum nigrum
• Spinacia oleracea
• Teucrium cossonii
• Thujopsis dolabrata
• Turnera ulmifolia

Cross-Links

• PubChem: 21573761
• NPASS: NPC270674
• LOTUS: LTS0162569
• wikiData: Q104401565