4,8,12,15,15-Pentamethylbicyclo[9.3.1]pentadeca-3,7-diene-6,12-diol

Details

• Internal ID: 647c365e-5e35-4279-8bbe-16f0e5cf3dbe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-diene-6,12-diol
• InChI: InChI=1S/C20H34O2/c1-14-6-8-16-10-11-20(5,22)18(19(16,3)4)9-7-15(2)13-17(21)12-14/h6,13,16-18,21-22H,7-12H2,1-5H3
• InChI Key: ZFZJGHUIXOHECQ-UHFFFAOYSA-N
• Popularity: 0 references 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: 3.60
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8170	81.70%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5190	51.90%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.9718	97.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7208	72.08%
P-glycoprotein inhibitior	-	0.8910	89.10%
P-glycoprotein substrate	-	0.7850	78.50%
CYP3A4 substrate	+	0.6090	60.90%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.7853	78.53%
CYP3A4 inhibition	-	0.7655	76.55%
CYP2C9 inhibition	-	0.8302	83.02%
CYP2C19 inhibition	-	0.7490	74.90%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.7280	72.80%
CYP2C8 inhibition	-	0.7442	74.42%
CYP inhibitory promiscuity	-	0.8449	84.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5822	58.22%
Eye corrosion	-	0.9719	97.19%
Eye irritation	-	0.9131	91.31%
Skin irritation	+	0.6107	61.07%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3887	38.87%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6580	65.80%
skin sensitisation	+	0.7534	75.34%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4766	47.66%
Acute Oral Toxicity (c)	III	0.8522	85.22%
Estrogen receptor binding	+	0.7265	72.65%
Androgen receptor binding	-	0.6543	65.43%
Thyroid receptor binding	+	0.6628	66.28%
Glucocorticoid receptor binding	+	0.6535	65.35%
Aromatase binding	+	0.5588	55.88%
PPAR gamma	+	0.5936	59.36%
Honey bee toxicity	-	0.8736	87.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9398	93.98%

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	93.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.28%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.38%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.29%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.16%	98.95%

Plants that contains it

• Jackiella javanica

Cross-Links

• PubChem: 162940834
• LOTUS: LTS0060344
• wikiData: Q105374959