Stemanthrene C

Details

• Internal ID: 4e5d03c8-61a0-426e-acbe-1a1943ef2b16
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 4,8-dimethoxy-1,3-dimethyl-9,10-dihydrophenanthrene-2,7-diol
• InChI: InChI=1S/C18H20O4/c1-9-11-5-6-13-12(7-8-14(19)18(13)22-4)15(11)17(21-3)10(2)16(9)20/h7-8,19-20H,5-6H2,1-4H3
• InChI Key: OEGNRAQRMQPIAM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 4,8-dimethoxy-1,3-dimethyl-9,10-dihydrophenanthrene-2,7-diol
• RefChem:185492
• 674774-84-6
• CHEMBL480660

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.7979	79.79%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7172	71.72%
OATP2B1 inhibitior	-	0.7101	71.01%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6161	61.61%
P-glycoprotein inhibitior	-	0.9144	91.44%
P-glycoprotein substrate	-	0.8995	89.95%
CYP3A4 substrate	-	0.5061	50.61%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	+	0.5376	53.76%
CYP3A4 inhibition	-	0.8959	89.59%
CYP2C9 inhibition	-	0.7504	75.04%
CYP2C19 inhibition	+	0.5388	53.88%
CYP2D6 inhibition	-	0.8612	86.12%
CYP1A2 inhibition	+	0.8873	88.73%
CYP2C8 inhibition	+	0.4584	45.84%
CYP inhibitory promiscuity	-	0.5120	51.20%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7820	78.20%
Carcinogenicity (trinary)	Non-required	0.5799	57.99%
Eye corrosion	-	0.9870	98.70%
Eye irritation	+	0.7502	75.02%
Skin irritation	-	0.6279	62.79%
Skin corrosion	-	0.9049	90.49%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5282	52.82%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8625	86.25%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8247	82.47%
Acute Oral Toxicity (c)	III	0.6284	62.84%
Estrogen receptor binding	+	0.7033	70.33%
Androgen receptor binding	+	0.5444	54.44%
Thyroid receptor binding	+	0.5632	56.32%
Glucocorticoid receptor binding	+	0.6762	67.62%
Aromatase binding	-	0.5588	55.88%
PPAR gamma	+	0.7676	76.76%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9643	96.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.81%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.98%	91.49%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.76%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.06%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.98%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.64%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	87.56%	91.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.15%	90.24%
CHEMBL242	Q92731	Estrogen receptor beta	85.40%	98.35%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	85.36%	95.70%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.33%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.29%	98.11%
CHEMBL2535	P11166	Glucose transporter	82.74%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.18%	94.00%

Plants that contains it

• Stemona pierrei

Cross-Links

• PubChem: 11370042
• LOTUS: LTS0020901
• wikiData: Q105190265