Clavipol B

Details

• Internal ID: e41ce9a0-9896-4d6b-beea-127af27ea5f1
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (4E,6S,8E)-12-methoxy-4,8-dimethyl-2-oxabicyclo[9.3.1]pentadeca-1(15),4,8,11,13-pentaen-6-ol
• InChI: InChI=1S/C17H22O3/c1-12-4-5-14-10-16(6-7-17(14)19-3)20-11-13(2)9-15(18)8-12/h4,6-7,9-10,15,18H,5,8,11H2,1-3H3/b12-4+,13-9+/t15-/m0/s1
• InChI Key: IULHIZXFLLILMS-IHPZYTAYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 3
• 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	+	0.9968	99.68%
Caco-2	+	0.9628	96.28%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6546	65.46%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7337	73.37%
P-glycoprotein inhibitior	-	0.8906	89.06%
P-glycoprotein substrate	-	0.7075	70.75%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	+	0.4160	41.60%
CYP3A4 inhibition	+	0.6557	65.57%
CYP2C9 inhibition	-	0.7956	79.56%
CYP2C19 inhibition	-	0.5258	52.58%
CYP2D6 inhibition	-	0.8538	85.38%
CYP1A2 inhibition	+	0.7577	75.77%
CYP2C8 inhibition	-	0.6436	64.36%
CYP inhibitory promiscuity	-	0.7294	72.94%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8120	81.20%
Carcinogenicity (trinary)	Non-required	0.6610	66.10%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.7101	71.01%
Skin irritation	-	0.7509	75.09%
Skin corrosion	-	0.9682	96.82%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8175	81.75%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.6524	65.24%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5086	50.86%
Acute Oral Toxicity (c)	III	0.5858	58.58%
Estrogen receptor binding	+	0.6683	66.83%
Androgen receptor binding	-	0.5769	57.69%
Thyroid receptor binding	-	0.5537	55.37%
Glucocorticoid receptor binding	-	0.6369	63.69%
Aromatase binding	+	0.5968	59.68%
PPAR gamma	+	0.6871	68.71%
Honey bee toxicity	-	0.8619	86.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9628	96.28%

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	95.87%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.97%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.46%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.75%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.18%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.14%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.06%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.45%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.99%	93.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.26%	97.14%
CHEMBL2535	P11166	Glucose transporter	81.66%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.50%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.28%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682662
• LOTUS: LTS0245925
• wikiData: Q105120689