(6,10,14-Trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3-yl)methanol

Details

• Internal ID: 286738d2-c8b9-47e8-b5ab-31601532a5fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (6,10,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3-yl)methanol
• SMILES (Canonical): CC1=CCCC(=CC2C(=C(CO2)CO)CCC(=CCC1)C)C
• SMILES (Isomeric): CC1=CCCC(=CC2C(=C(CO2)CO)CCC(=CCC1)C)C
• InChI: InChI=1S/C20H30O2/c1-15-6-4-8-16(2)10-11-19-18(13-21)14-22-20(19)12-17(3)9-5-7-15/h7-8,12,20-21H,4-6,9-11,13-14H2,1-3H3
• InChI Key: DBNCAIQJJKDMHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	+	0.7880	78.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4497	44.97%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9483	94.83%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7317	73.17%
BSEP inhibitior	+	0.6061	60.61%
P-glycoprotein inhibitior	-	0.6768	67.68%
P-glycoprotein substrate	-	0.8376	83.76%
CYP3A4 substrate	-	0.5406	54.06%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7059	70.59%
CYP3A4 inhibition	-	0.8150	81.50%
CYP2C9 inhibition	-	0.6989	69.89%
CYP2C19 inhibition	-	0.6340	63.40%
CYP2D6 inhibition	-	0.8659	86.59%
CYP1A2 inhibition	-	0.5531	55.31%
CYP2C8 inhibition	-	0.8081	80.81%
CYP inhibitory promiscuity	-	0.7555	75.55%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4994	49.94%
Eye corrosion	-	0.9317	93.17%
Eye irritation	-	0.8289	82.89%
Skin irritation	-	0.6994	69.94%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8204	82.04%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6402	64.02%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6546	65.46%
Acute Oral Toxicity (c)	III	0.6037	60.37%
Estrogen receptor binding	-	0.7076	70.76%
Androgen receptor binding	-	0.7159	71.59%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7078	70.78%
Aromatase binding	-	0.7251	72.51%
PPAR gamma	+	0.6424	64.24%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8473	84.73%

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	93.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.34%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.96%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.77%	95.93%
CHEMBL4208	P20618	Proteasome component C5	80.47%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74371392
• LOTUS: LTS0150246
• wikiData: Q104974633