Flamvelutpenoid B

Details

• Internal ID: 0c1ba1e9-5653-477f-94ba-3cff9e6956ee
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (1S,9R,10S)-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,10-diol
• InChI: InChI=1S/C15H20O3/c1-8-5-11-9(6-10(8)16)15(4)7-12(18-11)13(17)14(15,2)3/h5-6,12-13,16-17H,7H2,1-4H3/t12-,13-,15-/m1/s1
• InChI Key: IIZJJEQOUQCDCO-UMVBOHGHSA-N
• Popularity: 2 references 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): 49.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.8061	80.61%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6499	64.99%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6804	68.04%
P-glycoprotein inhibitior	-	0.9548	95.48%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	-	0.5095	50.95%
CYP2C9 substrate	-	0.5493	54.93%
CYP2D6 substrate	+	0.4354	43.54%
CYP3A4 inhibition	-	0.8866	88.66%
CYP2C9 inhibition	-	0.6878	68.78%
CYP2C19 inhibition	-	0.6104	61.04%
CYP2D6 inhibition	-	0.8566	85.66%
CYP1A2 inhibition	+	0.7064	70.64%
CYP2C8 inhibition	-	0.8547	85.47%
CYP inhibitory promiscuity	-	0.6570	65.70%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5631	56.31%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.5594	55.94%
Skin irritation	-	0.6603	66.03%
Skin corrosion	-	0.8635	86.35%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5545	55.45%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7374	73.74%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7521	75.21%
Acute Oral Toxicity (c)	III	0.6493	64.93%
Estrogen receptor binding	-	0.5637	56.37%
Androgen receptor binding	+	0.5243	52.43%
Thyroid receptor binding	+	0.7008	70.08%
Glucocorticoid receptor binding	-	0.7338	73.38%
Aromatase binding	-	0.6775	67.75%
PPAR gamma	+	0.5681	56.81%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9418	94.18%

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	97.26%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.18%	93.40%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	86.52%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.49%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.96%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.23%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.07%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.69%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.56%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57327791
• LOTUS: LTS0205561
• wikiData: Q75057945