Bipolenin H

Details

• Internal ID: 02469b80-4e76-4769-9423-2c2c8250fff0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,4R,5S)-6-formyl-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl]methyl 2-hydroxypropanoate
• InChI: InChI=1S/C18H28O4/c1-10(2)13-6-7-18(5)11(3)14(8-19)16(13)15(18)9-22-17(21)12(4)20/h8,10,12-13,15-16,20H,6-7,9H2,1-5H3/t12?,13-,15?,16-,18+/m1/s1
• InChI Key: VLOSVUYTOCZPTP-IMAOSDNASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₄
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8346	83.46%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8872	88.72%
OATP1B3 inhibitior	+	0.8787	87.87%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5607	56.07%
P-glycoprotein inhibitior	-	0.7174	71.74%
P-glycoprotein substrate	-	0.7832	78.32%
CYP3A4 substrate	+	0.5673	56.73%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8955	89.55%
CYP3A4 inhibition	-	0.8335	83.35%
CYP2C9 inhibition	-	0.5924	59.24%
CYP2C19 inhibition	-	0.8417	84.17%
CYP2D6 inhibition	-	0.8946	89.46%
CYP1A2 inhibition	-	0.7766	77.66%
CYP2C8 inhibition	-	0.8520	85.20%
CYP inhibitory promiscuity	-	0.7750	77.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6111	61.11%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9458	94.58%
Skin irritation	-	0.5437	54.37%
Skin corrosion	-	0.9804	98.04%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4811	48.11%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5369	53.69%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5077	50.77%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7871	78.71%
Acute Oral Toxicity (c)	III	0.6605	66.05%
Estrogen receptor binding	+	0.6710	67.10%
Androgen receptor binding	+	0.7197	71.97%
Thyroid receptor binding	+	0.5278	52.78%
Glucocorticoid receptor binding	+	0.5845	58.45%
Aromatase binding	-	0.6484	64.84%
PPAR gamma	-	0.5123	51.23%
Honey bee toxicity	-	0.9037	90.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
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	97.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.37%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.36%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.25%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.29%	96.47%
CHEMBL1871	P10275	Androgen Receptor	83.79%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.07%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.37%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.14%	92.62%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.56%	92.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.08%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.00%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683987
• LOTUS: LTS0227967
• wikiData: Q105288541