Allocyathin-B3

Details

• Internal ID: 0830310b-c629-44f0-bb0d-271ee12a7de8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aS,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-5,9,10,10a-tetrahydro-4H-cyclohepta[e]inden-6-one
• InChI: InChI=1S/C20H28O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h5-6,9,12,15-16,21-22H,7-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1
• InChI Key: QQEHZATWBMXTPW-XNFNUYLZSA-N
• Popularity: 2 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): 57.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.18
• 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	+	0.9940	99.40%
Caco-2	+	0.7081	70.81%
Blood Brain Barrier	+	0.6991	69.91%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6919	69.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6037	60.37%
BSEP inhibitior	-	0.6925	69.25%
P-glycoprotein inhibitior	-	0.8184	81.84%
P-glycoprotein substrate	-	0.7069	70.69%
CYP3A4 substrate	+	0.6016	60.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8905	89.05%
CYP3A4 inhibition	-	0.9217	92.17%
CYP2C9 inhibition	-	0.6335	63.35%
CYP2C19 inhibition	-	0.8721	87.21%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.8466	84.66%
CYP2C8 inhibition	-	0.9082	90.82%
CYP inhibitory promiscuity	-	0.8118	81.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6196	61.96%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9314	93.14%
Skin irritation	-	0.5489	54.89%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3963	39.63%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5132	51.32%
skin sensitisation	-	0.7973	79.73%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7500	75.00%
Acute Oral Toxicity (c)	III	0.6320	63.20%
Estrogen receptor binding	-	0.5303	53.03%
Androgen receptor binding	+	0.6337	63.37%
Thyroid receptor binding	+	0.7044	70.44%
Glucocorticoid receptor binding	+	0.8237	82.37%
Aromatase binding	+	0.5225	52.25%
PPAR gamma	-	0.7617	76.17%
Honey bee toxicity	-	0.7489	74.89%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9645	96.45%

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	95.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.17%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.80%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.57%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	91.14%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.19%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.83%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.75%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.60%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11313120
• LOTUS: LTS0189052
• wikiData: Q77279704