Teucdiol D

Details

• Internal ID: 4c57fdfa-3658-43d8-acc8-99e72025ef8b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(4aS,8S,8aS)-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propane-1,3-diol
• SMILES (Canonical): CC12CCCC(C1CC(=C(CO)CO)CC2)(C)O
• SMILES (Isomeric): C[C@@]12CCC[C@]([C@H]1CC(=C(CO)CO)CC2)(C)O
• InChI: InChI=1S/C15H26O3/c1-14-5-3-6-15(2,18)13(14)8-11(4-7-14)12(9-16)10-17/h13,16-18H,3-10H2,1-2H3/t13-,14-,15-/m0/s1
• InChI Key: JBXXDJKFQDESAJ-KKUMJFAQSA-N
• Popularity: 1 reference 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: 1.40
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.7894	78.94%
Blood Brain Barrier	+	0.6863	68.63%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5327	53.27%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6677	66.77%
BSEP inhibitior	-	0.8945	89.45%
P-glycoprotein inhibitior	-	0.9197	91.97%
P-glycoprotein substrate	-	0.8739	87.39%
CYP3A4 substrate	+	0.5236	52.36%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.8278	82.78%
CYP2C9 inhibition	-	0.7945	79.45%
CYP2C19 inhibition	-	0.7696	76.96%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	-	0.8367	83.67%
CYP2C8 inhibition	-	0.8261	82.61%
CYP inhibitory promiscuity	-	0.8401	84.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.7398	73.98%
Skin irritation	-	0.7508	75.08%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4942	49.42%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	-	0.7677	76.77%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7754	77.54%
Acute Oral Toxicity (c)	III	0.7097	70.97%
Estrogen receptor binding	-	0.4929	49.29%
Androgen receptor binding	-	0.5714	57.14%
Thyroid receptor binding	-	0.5507	55.07%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6888	68.88%
PPAR gamma	-	0.6152	61.52%
Honey bee toxicity	-	0.9630	96.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8997	89.97%

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	93.07%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.12%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.73%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.34%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.13%	92.94%
CHEMBL2581	P07339	Cathepsin D	81.46%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682637
• LOTUS: LTS0193591
• wikiData: Q105124637