Allocyathin A4

Details

• Internal ID: d785b11c-4e39-413f-b0e6-edf07517335c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
• InChI: InChI=1S/C20H28O4/c1-12(10-21)14-4-5-18(2)6-7-19(3)15(17(14)18)8-16-13(11-22)9-20(19,23)24-16/h4-5,9,12,15-16,21-23H,6-8,10-11H2,1-3H3/t12?,15-,16-,18-,19-,20?/m1/s1
• InChI Key: BVZWEPLMRFYTFZ-JAVSHELASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9487	94.87%
Caco-2	+	0.6684	66.84%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6730	67.30%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.6169	61.69%
BSEP inhibitior	-	0.5551	55.51%
P-glycoprotein inhibitior	-	0.8389	83.89%
P-glycoprotein substrate	-	0.5722	57.22%
CYP3A4 substrate	+	0.5756	57.56%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8263	82.63%
CYP3A4 inhibition	-	0.8091	80.91%
CYP2C9 inhibition	-	0.8893	88.93%
CYP2C19 inhibition	-	0.8744	87.44%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.7652	76.52%
CYP2C8 inhibition	-	0.7788	77.88%
CYP inhibitory promiscuity	-	0.8462	84.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5440	54.40%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9748	97.48%
Skin irritation	-	0.5805	58.05%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4374	43.74%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5179	51.79%
skin sensitisation	-	0.8916	89.16%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6359	63.59%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.6443	64.43%
Thyroid receptor binding	+	0.7314	73.14%
Glucocorticoid receptor binding	+	0.7722	77.22%
Aromatase binding	+	0.7046	70.46%
PPAR gamma	-	0.6718	67.18%
Honey bee toxicity	-	0.7943	79.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9665	96.65%

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	96.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.51%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.93%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	87.91%	97.79%
CHEMBL2581	P07339	Cathepsin D	87.43%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.26%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.21%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.34%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.24%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.62%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.40%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.24%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583114
• LOTUS: LTS0005510
• wikiData: Q104947032