Flamvelutpenoid E

Details

• Internal ID: 971f791a-f859-4fb2-a9dd-d3adbc75804e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]benzoic acid
• SMILES (Canonical): CC1(CC(CC1(C)C2=CC=C(C=C2)C(=O)O)O)C
• SMILES (Isomeric): C[C@@]1(C[C@@H](CC1(C)C)O)C2=CC=C(C=C2)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-14(2)8-12(16)9-15(14,3)11-6-4-10(5-7-11)13(17)18/h4-7,12,16H,8-9H2,1-3H3,(H,17,18)/t12-,15-/m1/s1
• InChI Key: JGTUMRIHXGOGSV-IUODEOHRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• 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	+	0.9951	99.51%
Caco-2	+	0.9124	91.24%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8823	88.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8845	88.45%
P-glycoprotein inhibitior	-	0.9595	95.95%
P-glycoprotein substrate	-	0.8598	85.98%
CYP3A4 substrate	-	0.5981	59.81%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	-	0.8935	89.35%
CYP2C9 inhibition	-	0.7517	75.17%
CYP2C19 inhibition	-	0.9231	92.31%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.9072	90.72%
CYP2C8 inhibition	-	0.9035	90.35%
CYP inhibitory promiscuity	-	0.9568	95.68%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6941	69.41%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.6412	64.12%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6570	65.70%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.5183	51.83%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5846	58.46%
Acute Oral Toxicity (c)	III	0.5991	59.91%
Estrogen receptor binding	-	0.6228	62.28%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5741	57.41%
Glucocorticoid receptor binding	-	0.6371	63.71%
Aromatase binding	+	0.5244	52.44%
PPAR gamma	+	0.6615	66.15%
Honey bee toxicity	-	0.9613	96.13%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9860	98.60%

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	93.10%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.32%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.47%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.35%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.26%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132583204
• LOTUS: LTS0041979
• wikiData: Q105127702