Albopilosin G

Details

• Internal ID: 7651f058-5142-4618-a267-d95287a7d439
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2R,4S,5S,9R,10S,12S,13R,16R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,12,16-triol
• InChI: InChI=1S/C20H32O4/c1-11-9-20-14(7-12(22)16(11)17(20)24)19(3)6-4-5-18(2,10-21)13(19)8-15(20)23/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16+,17+,18+,19+,20-/m0/s1
• InChI Key: QPGCKJBCYULNHP-CQCQHRBRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• CHEMBL514404

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	-	0.6426	64.26%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6514	65.14%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8535	85.35%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6074	60.74%
BSEP inhibitior	-	0.8131	81.31%
P-glycoprotein inhibitior	-	0.8623	86.23%
P-glycoprotein substrate	-	0.7099	70.99%
CYP3A4 substrate	+	0.5921	59.21%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7353	73.53%
CYP3A4 inhibition	-	0.8667	86.67%
CYP2C9 inhibition	-	0.7882	78.82%
CYP2C19 inhibition	-	0.8418	84.18%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.8474	84.74%
CYP2C8 inhibition	-	0.7249	72.49%
CYP inhibitory promiscuity	-	0.8210	82.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7144	71.44%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8371	83.71%
Skin irritation	-	0.6419	64.19%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4074	40.74%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5100	51.00%
Acute Oral Toxicity (c)	III	0.5672	56.72%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	+	0.6092	60.92%
Thyroid receptor binding	+	0.7044	70.44%
Glucocorticoid receptor binding	+	0.6965	69.65%
Aromatase binding	+	0.7609	76.09%
PPAR gamma	-	0.6571	65.71%
Honey bee toxicity	-	0.8390	83.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9744	97.44%

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	95.17%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.34%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.10%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.56%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.32%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.30%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.27%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.61%	92.94%

Plants that contains it

• Isodon albopilosus

Cross-Links

• PubChem: 11688617
• LOTUS: LTS0133332
• wikiData: Q105225357