Solanolone

Details

• Internal ID: 99529097-a615-493d-87fc-5a13b7a8b230
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 3,4,7,10-tetrahydroxy-6-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
• InChI: InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3
• InChI Key: MBBMNXMKZBEZIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• CHEBI:174654
• 3,4,7,10-tetrahydroxy-6-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	-	0.8572	85.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8587	85.87%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9571	95.71%
BSEP inhibitior	-	0.9535	95.35%
P-glycoprotein inhibitior	-	0.9431	94.31%
P-glycoprotein substrate	-	0.8243	82.43%
CYP3A4 substrate	+	0.5679	56.79%
CYP2C9 substrate	+	0.6176	61.76%
CYP2D6 substrate	-	0.7882	78.82%
CYP3A4 inhibition	-	0.8515	85.15%
CYP2C9 inhibition	-	0.7893	78.93%
CYP2C19 inhibition	-	0.7214	72.14%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	+	0.8315	83.15%
CYP2C8 inhibition	-	0.8278	82.78%
CYP inhibitory promiscuity	-	0.9153	91.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5083	50.83%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.8473	84.73%
Skin irritation	+	0.5810	58.10%
Skin corrosion	-	0.7630	76.30%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6708	67.08%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	+	0.6087	60.87%
skin sensitisation	-	0.5383	53.83%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7488	74.88%
Estrogen receptor binding	+	0.5515	55.15%
Androgen receptor binding	+	0.6144	61.44%
Thyroid receptor binding	+	0.5564	55.64%
Glucocorticoid receptor binding	+	0.7054	70.54%
Aromatase binding	-	0.6617	66.17%
PPAR gamma	-	0.7142	71.42%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8407	84.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.46%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.56%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.08%	85.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.41%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.69%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.95%	93.18%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.60%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.21%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.17%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.93%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.58%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131751401
• LOTUS: LTS0106064
• wikiData: Q105160635