Bipolenin G

Details

• Internal ID: dad4280c-d1c6-40dd-906a-3e5aa5ab0c33
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,3R,4R,5R)-3-hydroxy-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
• InChI: InChI=1S/C15H24O3/c1-8(2)13-12(18)5-15(4)9(3)10(6-16)14(13)11(15)7-17/h6,8,11-14,17-18H,5,7H2,1-4H3/t11?,12-,13+,14-,15+/m1/s1
• InChI Key: OBHGHOAPMMIDMB-ZKXZWOTCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (1R,3R,4R,5R)-3-hydroxy-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
• (1R,3R,4R,5R)-3-hydroxy-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo(3.2.1)oct-6-ene-6-carbaldehyde
• RefChem:119970
• CHEBI:215240

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.5913	59.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6220	62.20%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8343	83.43%
BSEP inhibitior	-	0.9280	92.80%
P-glycoprotein inhibitior	-	0.9177	91.77%
P-glycoprotein substrate	-	0.6614	66.14%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.7705	77.05%
CYP2C9 inhibition	-	0.8110	81.10%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.8404	84.04%
CYP2C8 inhibition	-	0.9635	96.35%
CYP inhibitory promiscuity	-	0.7965	79.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8430	84.30%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.8709	87.09%
Skin irritation	-	0.5891	58.91%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4347	43.47%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5313	53.13%
skin sensitisation	-	0.5785	57.85%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5919	59.19%
Acute Oral Toxicity (c)	III	0.7000	70.00%
Estrogen receptor binding	-	0.5358	53.58%
Androgen receptor binding	+	0.5836	58.36%
Thyroid receptor binding	-	0.5080	50.80%
Glucocorticoid receptor binding	-	0.6938	69.38%
Aromatase binding	-	0.8046	80.46%
PPAR gamma	-	0.8380	83.80%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9535	95.35%

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	95.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.66%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.59%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.03%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.27%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.15%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683986
• LOTUS: LTS0272437
• wikiData: Q105189007