Botryosphaerone D

Details

• Internal ID: 06bd1c59-e431-4d5c-a62a-04d8b4c27793
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S,4S)-7-ethyl-3,4,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CCC1=C(C=C2C(C(CC(=O)C2=C1O)O)O)OC
• SMILES (Isomeric): CCC1=C(C=C2[C@@H]([C@H](CC(=O)C2=C1O)O)O)OC
• InChI: InChI=1S/C13H16O5/c1-3-6-10(18-2)4-7-11(13(6)17)8(14)5-9(15)12(7)16/h4,9,12,15-17H,3,5H2,1-2H3/t9-,12-/m0/s1
• InChI Key: CALZOMFTGJDTHS-CABZTGNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• RefChem:121120
• CHEBI:198840
• (3S,4S)-7-ethyl-3,4,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	-	0.5931	59.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7481	74.81%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8359	83.59%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9504	95.04%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.7496	74.96%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7750	77.50%
CYP3A4 inhibition	-	0.7968	79.68%
CYP2C9 inhibition	-	0.8510	85.10%
CYP2C19 inhibition	-	0.6826	68.26%
CYP2D6 inhibition	-	0.8260	82.60%
CYP1A2 inhibition	+	0.7822	78.22%
CYP2C8 inhibition	-	0.6291	62.91%
CYP inhibitory promiscuity	-	0.7369	73.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8747	87.47%
Skin irritation	-	0.6499	64.99%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7254	72.54%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.5450	54.50%
skin sensitisation	-	0.7517	75.17%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7147	71.47%
Acute Oral Toxicity (c)	III	0.5890	58.90%
Estrogen receptor binding	-	0.6310	63.10%
Androgen receptor binding	-	0.5059	50.59%
Thyroid receptor binding	+	0.5770	57.70%
Glucocorticoid receptor binding	+	0.7094	70.94%
Aromatase binding	-	0.8268	82.68%
PPAR gamma	-	0.5107	51.07%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.8993	89.93%

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	97.09%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.93%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.34%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.83%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.45%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.28%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.81%	92.62%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.83%	92.68%
CHEMBL4208	P20618	Proteasome component C5	82.73%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.64%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.82%	94.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53360466
• LOTUS: LTS0056187
• wikiData: Q75063361