Stoloniferol B

Details

• Internal ID: e0d3be59-fd8b-4ef4-9ef8-c6065129fe1b
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S,4R)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1CC(=O)C2=C(C=C(C(=C2C1C)C)O)O
• SMILES (Isomeric): C[C@H]1CC(=O)C2=C(C=C(C(=C2[C@@H]1C)C)O)O
• InChI: InChI=1S/C13H16O3/c1-6-4-10(15)13-11(16)5-9(14)8(3)12(13)7(6)2/h5-7,14,16H,4H2,1-3H3/t6-,7+/m0/s1
• InChI Key: QRGKYMHXCFTJJI-NKWVEPMBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6771	67.71%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7356	73.56%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9692	96.92%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.8645	86.45%
CYP3A4 substrate	-	0.5652	56.52%
CYP2C9 substrate	+	0.6012	60.12%
CYP2D6 substrate	-	0.8126	81.26%
CYP3A4 inhibition	-	0.5666	56.66%
CYP2C9 inhibition	-	0.5520	55.20%
CYP2C19 inhibition	+	0.5080	50.80%
CYP2D6 inhibition	-	0.7150	71.50%
CYP1A2 inhibition	+	0.9534	95.34%
CYP2C8 inhibition	-	0.9384	93.84%
CYP inhibitory promiscuity	+	0.5156	51.56%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8911	89.11%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.6451	64.51%
Skin irritation	+	0.5469	54.69%
Skin corrosion	-	0.8162	81.62%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5829	58.29%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.5598	55.98%
skin sensitisation	-	0.5488	54.88%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7232	72.32%
Acute Oral Toxicity (c)	III	0.7179	71.79%
Estrogen receptor binding	-	0.4904	49.04%
Androgen receptor binding	+	0.6237	62.37%
Thyroid receptor binding	-	0.5835	58.35%
Glucocorticoid receptor binding	+	0.5857	58.57%
Aromatase binding	-	0.8106	81.06%
PPAR gamma	-	0.6725	67.25%
Honey bee toxicity	-	0.9705	97.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9779	97.79%

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	96.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.29%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	86.88%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.56%	89.00%
CHEMBL217	P14416	Dopamine D2 receptor	82.92%	95.62%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.69%	86.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.62%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.65%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.63%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.26%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.08%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583449
• LOTUS: LTS0035996
• wikiData: Q75062703