8-(5-Hydroxy-3-methylpent-3-enyl)-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol

Details

• Internal ID: 30e9da44-ecfc-49e8-9145-add4a9ffc527
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 8-(5-hydroxy-3-methylpent-3-enyl)-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1CCC2C(=CC(CC2(C)C)O)C1(C)CCC(=CCO)C
• SMILES (Isomeric): CC1CCC2C(=CC(CC2(C)C)O)C1(C)CCC(=CCO)C
• InChI: InChI=1S/C20H34O2/c1-14(9-11-21)8-10-20(5)15(2)6-7-17-18(20)12-16(22)13-19(17,3)4/h9,12,15-17,21-22H,6-8,10-11,13H2,1-5H3
• InChI Key: UNUSYEIPWLMAPF-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: 4.70
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7284	72.84%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5484	54.84%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8719	87.19%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5635	56.35%
BSEP inhibitior	-	0.5425	54.25%
P-glycoprotein inhibitior	-	0.7594	75.94%
P-glycoprotein substrate	-	0.6417	64.17%
CYP3A4 substrate	+	0.5891	58.91%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8144	81.44%
CYP2C9 inhibition	-	0.9049	90.49%
CYP2C19 inhibition	-	0.8461	84.61%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.8463	84.63%
CYP2C8 inhibition	-	0.8455	84.55%
CYP inhibitory promiscuity	-	0.6606	66.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9577	95.77%
Skin irritation	-	0.5837	58.37%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	-	0.7228	72.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7194	71.94%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7608	76.08%
skin sensitisation	-	0.5855	58.55%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8183	81.83%
Acute Oral Toxicity (c)	III	0.8723	87.23%
Estrogen receptor binding	+	0.5427	54.27%
Androgen receptor binding	-	0.5652	56.52%
Thyroid receptor binding	+	0.6449	64.49%
Glucocorticoid receptor binding	+	0.7313	73.13%
Aromatase binding	+	0.6800	68.00%
PPAR gamma	+	0.5287	52.87%
Honey bee toxicity	-	0.9183	91.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9598	95.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.68%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.16%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.53%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.20%	98.95%

Plants that contains it

• Baccharis polifolia

Cross-Links

• PubChem: 163005196
• LOTUS: LTS0221160
• wikiData: Q105276143