1,2,5-Naphthalenetrimethanol, 1,4,4a,5,6,7,8,8a-octahydro-5,8a-dimethyl-, [1R-(1alpha,4abeta,5alpha,8aalpha)]-

Details

• Internal ID: 07f43e6d-cb2f-43cd-b4c6-e030cfaa35da
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• InChI: InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14+,15+/m0/s1
• InChI Key: ZVTXMJUNGOWZRE-BYNSBNAKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 124869-11-0
• DTXSID601117187

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.7001	70.01%
Blood Brain Barrier	+	0.6740	67.40%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5019	50.19%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.7943	79.43%
OATP1B3 inhibitior	+	0.8957	89.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5857	58.57%
BSEP inhibitior	-	0.8021	80.21%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.8840	88.40%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.6163	61.63%
CYP2C9 inhibition	-	0.7447	74.47%
CYP2C19 inhibition	-	0.7544	75.44%
CYP2D6 inhibition	-	0.8742	87.42%
CYP1A2 inhibition	-	0.8163	81.63%
CYP2C8 inhibition	-	0.7944	79.44%
CYP inhibitory promiscuity	-	0.6002	60.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.7830	78.30%
Skin irritation	-	0.8573	85.73%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5669	56.69%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.5422	54.22%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6415	64.15%
Acute Oral Toxicity (c)	III	0.5080	50.80%
Estrogen receptor binding	-	0.6916	69.16%
Androgen receptor binding	+	0.5510	55.10%
Thyroid receptor binding	-	0.5524	55.24%
Glucocorticoid receptor binding	-	0.6388	63.88%
Aromatase binding	-	0.7645	76.45%
PPAR gamma	-	0.7774	77.74%
Honey bee toxicity	-	0.8944	89.44%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	96.57%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.42%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.25%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.08%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.36%	95.93%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.13%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.85%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.82%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	80.64%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14433068
• LOTUS: LTS0062362
• wikiData: Q105384647