Botryorhodine D

Details

• Internal ID: c257d625-4ab0-4a1f-917d-494a616f288f
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 3,9-dihydroxy-10-(hydroxymethyl)-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C16H14O6/c1-7-4-11(19)10(6-17)15-13(7)16(20)21-12-5-9(18)3-8(2)14(12)22-15/h3-5,17-19H,6H2,1-2H3
• InChI Key: KDERZBIXGNVSOM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• SCHEMBL13177692

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9099	90.99%
Caco-2	+	0.7676	76.76%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5595	55.95%
OATP2B1 inhibitior	-	0.7099	70.99%
OATP1B1 inhibitior	+	0.7767	77.67%
OATP1B3 inhibitior	+	0.7942	79.42%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6008	60.08%
P-glycoprotein inhibitior	-	0.8901	89.01%
P-glycoprotein substrate	-	0.9145	91.45%
CYP3A4 substrate	-	0.5230	52.30%
CYP2C9 substrate	-	0.5873	58.73%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8412	84.12%
CYP2C9 inhibition	-	0.7955	79.55%
CYP2C19 inhibition	-	0.8225	82.25%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	-	0.6519	65.19%
CYP inhibitory promiscuity	-	0.7169	71.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7479	74.79%
Eye corrosion	-	0.9891	98.91%
Eye irritation	+	0.9162	91.62%
Skin irritation	-	0.7231	72.31%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4350	43.50%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8004	80.04%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6249	62.49%
Acute Oral Toxicity (c)	III	0.4524	45.24%
Estrogen receptor binding	+	0.8841	88.41%
Androgen receptor binding	-	0.5332	53.32%
Thyroid receptor binding	-	0.5429	54.29%
Glucocorticoid receptor binding	+	0.7772	77.72%
Aromatase binding	+	0.8357	83.57%
PPAR gamma	+	0.7133	71.33%
Honey bee toxicity	-	0.9440	94.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9349	93.49%

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	98.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.15%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.00%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.76%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.07%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.10%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.07%	99.15%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.06%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.00%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.80%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.20%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42637419
• LOTUS: LTS0051696
• wikiData: Q104170177