2-Methyl-6-(4-methylcyclohexa-2,5-dien-1-yl)heptan-3-ol

Details

• Internal ID: 8b2334da-8342-4371-8e15-5eaee98a584f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-6-(4-methylcyclohexa-2,5-dien-1-yl)heptan-3-ol
• InChI: InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11-16H,7,10H2,1-4H3
• InChI Key: ANUDPTAIJBXSOG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7941	79.41%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4070	40.70%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.8422	84.22%
CYP3A4 substrate	-	0.6711	67.11%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7278	72.78%
CYP3A4 inhibition	-	0.9041	90.41%
CYP2C9 inhibition	-	0.9222	92.22%
CYP2C19 inhibition	-	0.9061	90.61%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	-	0.6499	64.99%
CYP2C8 inhibition	-	0.9880	98.80%
CYP inhibitory promiscuity	-	0.8681	86.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6428	64.28%
Carcinogenicity (trinary)	Non-required	0.7137	71.37%
Eye corrosion	-	0.5965	59.65%
Eye irritation	-	0.8426	84.26%
Skin irritation	+	0.7774	77.74%
Skin corrosion	-	0.7978	79.78%
Ames mutagenesis	-	0.5764	57.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4560	45.60%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	+	0.9469	94.69%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6466	64.66%
Acute Oral Toxicity (c)	III	0.8927	89.27%
Estrogen receptor binding	-	0.8594	85.94%
Androgen receptor binding	-	0.8160	81.60%
Thyroid receptor binding	-	0.5411	54.11%
Glucocorticoid receptor binding	-	0.6133	61.33%
Aromatase binding	-	0.7702	77.02%
PPAR gamma	-	0.9015	90.15%
Honey bee toxicity	-	0.9159	91.59%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6846	68.46%

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	96.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.84%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.46%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.34%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%

Plants that contains it

• Santalum album

Cross-Links

• PubChem: 101614240
• NPASS: NPC240790