(3R,4R)-3-methoxyl-botryosphaerone D

Details

• Internal ID: 15e6aad3-0353-4868-88be-0945b15df92b
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3R,4R)-7-ethyl-4,8-dihydroxy-3,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CCC1=C(C=C2C(C(CC(=O)C2=C1O)OC)O)OC
• SMILES (Isomeric): CCC1=C(C=C2[C@H]([C@@H](CC(=O)C2=C1O)OC)O)OC
• InChI: InChI=1S/C14H18O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5,11,13,16-17H,4,6H2,1-3H3/t11-,13-/m1/s1
• InChI Key: YLSOOYDKHUEZQR-DGCLKSJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.5601	56.01%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7601	76.01%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8495	84.95%
OATP1B3 inhibitior	+	0.8980	89.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8758	87.58%
P-glycoprotein inhibitior	-	0.8966	89.66%
P-glycoprotein substrate	-	0.6919	69.19%
CYP3A4 substrate	+	0.5549	55.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7696	76.96%
CYP3A4 inhibition	-	0.8410	84.10%
CYP2C9 inhibition	-	0.7274	72.74%
CYP2C19 inhibition	+	0.5228	52.28%
CYP2D6 inhibition	-	0.7611	76.11%
CYP1A2 inhibition	+	0.7902	79.02%
CYP2C8 inhibition	+	0.5124	51.24%
CYP inhibitory promiscuity	+	0.5259	52.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.6183	61.83%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8219	82.19%
Skin irritation	-	0.7004	70.04%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.8266	82.66%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7270	72.70%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7087	70.87%
Acute Oral Toxicity (c)	III	0.5497	54.97%
Estrogen receptor binding	+	0.5262	52.62%
Androgen receptor binding	+	0.5652	56.52%
Thyroid receptor binding	+	0.5584	55.84%
Glucocorticoid receptor binding	+	0.6116	61.16%
Aromatase binding	-	0.7864	78.64%
PPAR gamma	+	0.6139	61.39%
Honey bee toxicity	-	0.7907	79.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5751	57.51%
Fish aquatic toxicity	+	0.9578	95.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.74%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.74%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.34%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.91%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.88%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.71%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.24%	92.68%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.00%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.93%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.57%	94.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684300
• LOTUS: LTS0063489
• wikiData: Q105350286