Boydene A

Details

• Internal ID: 71366881-76f2-47f6-836a-0b5596f1caea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,4S,5R,6S)-6-hydroxy-6-[(1R)-1-hydroxy-3-methylbut-2-enyl]-5-methyl-8-methylidenebicyclo[2.2.2]octan-2-one
• InChI: InChI=1S/C15H22O3/c1-8(2)5-14(17)15(18)10(4)11-7-13(16)12(15)6-9(11)3/h5,10-12,14,17-18H,3,6-7H2,1-2,4H3/t10-,11-,12-,14-,15+/m1/s1
• InChI Key: GQZWKSHIRYMUCT-FWZIUSJTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	-	0.5733	57.33%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8256	82.56%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8217	82.17%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.7635	76.35%
CYP3A4 substrate	+	0.5323	53.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8220	82.20%
CYP3A4 inhibition	-	0.7307	73.07%
CYP2C9 inhibition	-	0.7587	75.87%
CYP2C19 inhibition	-	0.6541	65.41%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.8292	82.92%
CYP2C8 inhibition	-	0.9498	94.98%
CYP inhibitory promiscuity	-	0.8604	86.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9423	94.23%
Carcinogenicity (trinary)	Non-required	0.5530	55.30%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8526	85.26%
Skin irritation	-	0.5607	56.07%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7530	75.30%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	+	0.5359	53.59%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.6299	62.99%
Estrogen receptor binding	-	0.6373	63.73%
Androgen receptor binding	+	0.5866	58.66%
Thyroid receptor binding	-	0.5718	57.18%
Glucocorticoid receptor binding	-	0.5225	52.25%
Aromatase binding	-	0.7692	76.92%
PPAR gamma	-	0.5984	59.84%
Honey bee toxicity	-	0.7364	73.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	96.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.07%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.14%	97.09%
CHEMBL325	Q13547	Histone deacetylase 1	86.60%	95.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.36%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	83.86%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584994
• LOTUS: LTS0095788
• wikiData: Q77380204