Polasol C

Details

• Internal ID: 0ae64af0-f12d-4589-9829-16555e684e4d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Sphenolobane diterpenoids
• IUPAC Name: (E)-6-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]-2-methylhept-3-ene-2,6-diol
• InChI: InChI=1S/C20H34O2/c1-15-7-8-16-17(10-14-19(16,4)13-9-15)20(5,22)12-6-11-18(2,3)21/h6,9,11,16-17,21-22H,7-8,10,12-14H2,1-5H3/b11-6+/t16-,17+,19-,20?/m1/s1
• InChI Key: VBDZHBHIMYSJBO-DLNAGQPESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (E)-6-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]-2-methylhept-3-ene-2,6-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8608	86.08%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5014	50.14%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8820	88.20%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7649	76.49%
P-glycoprotein inhibitior	-	0.8583	85.83%
P-glycoprotein substrate	-	0.8270	82.70%
CYP3A4 substrate	+	0.5931	59.31%
CYP2C9 substrate	-	0.5509	55.09%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.8465	84.65%
CYP2C9 inhibition	-	0.7351	73.51%
CYP2C19 inhibition	-	0.7472	74.72%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.6090	60.90%
CYP2C8 inhibition	+	0.4696	46.96%
CYP inhibitory promiscuity	-	0.6988	69.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	-	0.9678	96.78%
Eye irritation	-	0.8935	89.35%
Skin irritation	-	0.5323	53.23%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3610	36.10%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5743	57.43%
skin sensitisation	+	0.6972	69.72%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7810	78.10%
Acute Oral Toxicity (c)	III	0.7709	77.09%
Estrogen receptor binding	+	0.7293	72.93%
Androgen receptor binding	-	0.5472	54.72%
Thyroid receptor binding	+	0.6760	67.60%
Glucocorticoid receptor binding	+	0.6688	66.88%
Aromatase binding	-	0.4854	48.54%
PPAR gamma	-	0.5449	54.49%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9313	93.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.08%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	90.20%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.59%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.29%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.59%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.08%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.83%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.51%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.31%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10494900
• LOTUS: LTS0213632
• wikiData: Q105283181