Yucalexin B9

Details

• Internal ID: f483b622-497f-49c0-b54d-fc4763869b78
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-7,12-dione
• InChI: InChI=1S/C20H28O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14,16,23H,5-6,9-11H2,1-4H3
• InChI Key: KVDLINJXYLXARR-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 35470-61-2
• NSC157037
• 3-hydroxybeyer-15-ene-2,12-dione
• DTXSID80956879
• NSC-157037
• Ent-3b-Hydroxy-15-beyerene-2,12-dione
• 6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-7,12-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6072	60.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8398	83.98%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	+	0.8012	80.12%
P-glycoprotein inhibitior	-	0.8259	82.59%
P-glycoprotein substrate	-	0.8570	85.70%
CYP3A4 substrate	+	0.6210	62.10%
CYP2C9 substrate	-	0.8199	81.99%
CYP2D6 substrate	-	0.8056	80.56%
CYP3A4 inhibition	-	0.7955	79.55%
CYP2C9 inhibition	-	0.8061	80.61%
CYP2C19 inhibition	-	0.7538	75.38%
CYP2D6 inhibition	-	0.9622	96.22%
CYP1A2 inhibition	-	0.8215	82.15%
CYP2C8 inhibition	-	0.8197	81.97%
CYP inhibitory promiscuity	-	0.9437	94.37%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9350	93.50%
Skin irritation	+	0.5944	59.44%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5173	51.73%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.6237	62.37%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6558	65.58%
Acute Oral Toxicity (c)	III	0.4489	44.89%
Estrogen receptor binding	+	0.6870	68.70%
Androgen receptor binding	+	0.6819	68.19%
Thyroid receptor binding	+	0.6100	61.00%
Glucocorticoid receptor binding	+	0.7526	75.26%
Aromatase binding	+	0.5910	59.10%
PPAR gamma	-	0.6161	61.61%
Honey bee toxicity	-	0.8788	87.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.97%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.42%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	89.31%	94.75%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.45%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.84%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.36%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.17%	90.71%

Plants that contains it

• Androstachys johnsonii

Cross-Links

• PubChem: 291684
• LOTUS: LTS0118588
• wikiData: Q82937003