Albaflavenoid

Details

• Internal ID: d8c99851-961f-4ecb-a187-150fda41fca3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,8S)-2,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-6-carboxylic acid
• InChI: InChI=1S/C15H22O2/c1-9-4-5-11-12(13(16)17)14(2,3)10-6-7-15(9,11)8-10/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-,15+/m0/s1
• InChI Key: XHMBBGJOXXLKCH-AMJWSMQMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8366	83.66%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4469	44.69%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.7951	79.51%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8840	88.40%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.9218	92.18%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.6054	60.54%
CYP2C19 inhibition	-	0.5721	57.21%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.6326	63.26%
CYP2C8 inhibition	-	0.8697	86.97%
CYP inhibitory promiscuity	-	0.8419	84.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6217	62.17%
Eye corrosion	-	0.9857	98.57%
Eye irritation	+	0.8158	81.58%
Skin irritation	+	0.5893	58.93%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6250	62.50%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5629	56.29%
skin sensitisation	+	0.6927	69.27%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7191	71.91%
Acute Oral Toxicity (c)	III	0.7451	74.51%
Estrogen receptor binding	-	0.6896	68.96%
Androgen receptor binding	-	0.8155	81.55%
Thyroid receptor binding	-	0.5905	59.05%
Glucocorticoid receptor binding	-	0.7129	71.29%
Aromatase binding	-	0.7069	70.69%
PPAR gamma	-	0.8263	82.63%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.30%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.40%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.18%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	81.70%	91.19%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.44%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.80%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.38%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.29%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.23%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132551495
• LOTUS: LTS0181347
• wikiData: Q105328177