Albaflavenol B

Details

• Internal ID: 812590ae-ec82-4b21-83b3-73dce2541637
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,4R,8S)-6-(hydroxymethyl)-2,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-en-4-ol
• InChI: InChI=1S/C15H24O2/c1-9-6-12(17)13-11(8-16)14(2,3)10-4-5-15(9,13)7-10/h9-10,12,16-17H,4-8H2,1-3H3/t9-,10-,12+,15+/m0/s1
• InChI Key: APRWDYJEUYMHQR-LFIJZLDSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.6796	67.96%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5398	53.98%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9718	97.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6885	68.85%
BSEP inhibitior	-	0.8799	87.99%
P-glycoprotein inhibitior	-	0.9388	93.88%
P-glycoprotein substrate	-	0.7444	74.44%
CYP3A4 substrate	+	0.5565	55.65%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7353	73.53%
CYP3A4 inhibition	-	0.9076	90.76%
CYP2C9 inhibition	-	0.8616	86.16%
CYP2C19 inhibition	-	0.9005	90.05%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.8163	81.63%
CYP2C8 inhibition	-	0.8338	83.38%
CYP inhibitory promiscuity	-	0.7160	71.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6277	62.77%
Eye corrosion	-	0.9843	98.43%
Eye irritation	+	0.7846	78.46%
Skin irritation	+	0.4894	48.94%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5485	54.85%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5218	52.18%
skin sensitisation	-	0.6077	60.77%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6670	66.70%
Acute Oral Toxicity (c)	III	0.8359	83.59%
Estrogen receptor binding	-	0.6398	63.98%
Androgen receptor binding	-	0.7066	70.66%
Thyroid receptor binding	-	0.5498	54.98%
Glucocorticoid receptor binding	-	0.6280	62.80%
Aromatase binding	-	0.6357	63.57%
PPAR gamma	-	0.8326	83.26%
Honey bee toxicity	-	0.8446	84.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9368	93.68%

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	96.86%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.29%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.97%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.05%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.79%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.51%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.21%	95.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.03%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156582206
• LOTUS: LTS0186410
• wikiData: Q104916513