3,12-Dihydroxycadalene

Details

• Internal ID: adc421fc-2202-45b4-b14d-0afc86876f7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(1-hydroxypropan-2-yl)-3,8-dimethylnaphthalen-2-ol
• InChI: InChI=1S/C15H18O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h4-7,11,16-17H,8H2,1-3H3
• InChI Key: YLPOBZYUCWVVCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.8171	81.71%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7507	75.07%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.8474	84.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6191	61.91%
P-glycoprotein inhibitior	-	0.9564	95.64%
P-glycoprotein substrate	-	0.8771	87.71%
CYP3A4 substrate	-	0.6470	64.70%
CYP2C9 substrate	-	0.5670	56.70%
CYP2D6 substrate	+	0.3459	34.59%
CYP3A4 inhibition	-	0.8501	85.01%
CYP2C9 inhibition	-	0.6390	63.90%
CYP2C19 inhibition	+	0.7323	73.23%
CYP2D6 inhibition	-	0.8269	82.69%
CYP1A2 inhibition	+	0.9834	98.34%
CYP2C8 inhibition	-	0.8927	89.27%
CYP inhibitory promiscuity	+	0.6390	63.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7831	78.31%
Carcinogenicity (trinary)	Non-required	0.6416	64.16%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.6144	61.44%
Skin irritation	-	0.8088	80.88%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7780	77.80%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.5196	51.96%
skin sensitisation	+	0.5716	57.16%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7981	79.81%
Acute Oral Toxicity (c)	III	0.4580	45.80%
Estrogen receptor binding	-	0.6206	62.06%
Androgen receptor binding	-	0.5154	51.54%
Thyroid receptor binding	+	0.6271	62.71%
Glucocorticoid receptor binding	-	0.5925	59.25%
Aromatase binding	-	0.6418	64.18%
PPAR gamma	+	0.6075	60.75%
Honey bee toxicity	-	0.9722	97.22%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9679	96.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.92%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.89%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.57%	97.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.42%	89.62%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.00%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086627
• LOTUS: LTS0133242
• wikiData: Q77372589