Boydone B

Details

• Internal ID: 5313697b-82f8-4dfb-acc5-a6f4967d8870
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (4R,5S)-2-[(2S)-butan-2-yl]-5-ethyl-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
• SMILES (Canonical): CCC(C)C1=C(C(C(C1=O)(C)CC)O)OC
• SMILES (Isomeric): CC[C@H](C)C1=C([C@@H]([C@](C1=O)(C)CC)O)OC
• InChI: InChI=1S/C13H22O3/c1-6-8(3)9-10(16-5)12(15)13(4,7-2)11(9)14/h8,12,15H,6-7H2,1-5H3/t8-,12-,13+/m0/s1
• InChI Key: UOZDDNRMIPAGFH-AQUOVQTQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL2417570

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8090	80.90%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7284	72.84%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8834	88.34%
P-glycoprotein inhibitior	-	0.9226	92.26%
P-glycoprotein substrate	-	0.9190	91.90%
CYP3A4 substrate	-	0.5857	58.57%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.8964	89.64%
CYP2C9 inhibition	-	0.8026	80.26%
CYP2C19 inhibition	-	0.7860	78.60%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	-	0.9630	96.30%
CYP inhibitory promiscuity	-	0.7617	76.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.4939	49.39%
Eye corrosion	-	0.9196	91.96%
Eye irritation	+	0.6242	62.42%
Skin irritation	-	0.6182	61.82%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6676	66.76%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5309	53.09%
skin sensitisation	+	0.5868	58.68%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4921	49.21%
Acute Oral Toxicity (c)	III	0.5976	59.76%
Estrogen receptor binding	-	0.6997	69.97%
Androgen receptor binding	-	0.6632	66.32%
Thyroid receptor binding	+	0.5804	58.04%
Glucocorticoid receptor binding	-	0.8411	84.11%
Aromatase binding	-	0.8167	81.67%
PPAR gamma	-	0.6980	69.80%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8194	81.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.83%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.90%	90.17%

Plants that contains it

• Clausena heptaphylla
• Sarcomelicope glauca
• Stemona japonica

Cross-Links

• PubChem: 73346125
• NPASS: NPC258231
• ChEMBL: CHEMBL2417570
• LOTUS: LTS0003932
• wikiData: Q105276649