Tremulenediol B

Details

• Internal ID: c24733f0-3e9a-422f-8be6-a67740fef1a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(4S,5S,8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
• InChI: InChI=1S/C15H26O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7,10-12,14,16-17H,4-6,8-9H2,1-3H3/t10-,11+,12-,14-/m0/s1
• InChI Key: OCZFSWYTAUQJDV-OPDFLTKYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.61
• 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	+	0.9880	98.80%
Caco-2	+	0.6483	64.83%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.6210	62.10%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7593	75.93%
BSEP inhibitior	-	0.9509	95.09%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.7251	72.51%
CYP3A4 substrate	+	0.5208	52.08%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8816	88.16%
CYP2C9 inhibition	-	0.7306	73.06%
CYP2C19 inhibition	-	0.7476	74.76%
CYP2D6 inhibition	-	0.8960	89.60%
CYP1A2 inhibition	-	0.7689	76.89%
CYP2C8 inhibition	-	0.8443	84.43%
CYP inhibitory promiscuity	-	0.6701	67.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9428	94.28%
Eye irritation	-	0.6476	64.76%
Skin irritation	-	0.7048	70.48%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4059	40.59%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.5282	52.82%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4550	45.50%
Acute Oral Toxicity (c)	III	0.6012	60.12%
Estrogen receptor binding	-	0.6022	60.22%
Androgen receptor binding	-	0.5892	58.92%
Thyroid receptor binding	-	0.5891	58.91%
Glucocorticoid receptor binding	-	0.7127	71.27%
Aromatase binding	-	0.7585	75.85%
PPAR gamma	-	0.7899	78.99%
Honey bee toxicity	-	0.9592	95.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9806	98.06%

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	97.15%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.49%	95.93%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.16%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.95%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10376938
• LOTUS: LTS0266577
• wikiData: Q77380867