Tuberclariol A

Details

• Internal ID: 9e6f5a72-5b8a-40f5-9ac8-25dde8ef073c
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 2-[(8S)-1,8-dimethyl-7,8-dihydronaphthalen-2-yl]propane-1,2,3-triol
• SMILES (Canonical): CC1CC=CC2=C1C(=C(C=C2)C(CO)(CO)O)C
• SMILES (Isomeric): C[C@H]1CC=CC2=C1C(=C(C=C2)C(CO)(CO)O)C
• InChI: InChI=1S/C15H20O3/c1-10-4-3-5-12-6-7-13(11(2)14(10)12)15(18,8-16)9-17/h3,5-7,10,16-18H,4,8-9H2,1-2H3/t10-/m0/s1
• InChI Key: FEBNZIAHNAHIEF-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	+	0.7207	72.07%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5487	54.87%
OATP2B1 inhibitior	-	0.7202	72.02%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	-	0.6287	62.87%
P-glycoprotein inhibitior	-	0.9650	96.50%
P-glycoprotein substrate	-	0.6148	61.48%
CYP3A4 substrate	-	0.5204	52.04%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7631	76.31%
CYP3A4 inhibition	-	0.8190	81.90%
CYP2C9 inhibition	-	0.7838	78.38%
CYP2C19 inhibition	-	0.6023	60.23%
CYP2D6 inhibition	-	0.8800	88.00%
CYP1A2 inhibition	+	0.6431	64.31%
CYP2C8 inhibition	-	0.7235	72.35%
CYP inhibitory promiscuity	-	0.6540	65.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6285	62.85%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.8021	80.21%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4902	49.02%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6597	65.97%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9008	90.08%
Acute Oral Toxicity (c)	III	0.6395	63.95%
Estrogen receptor binding	-	0.7898	78.98%
Androgen receptor binding	+	0.5413	54.13%
Thyroid receptor binding	+	0.6454	64.54%
Glucocorticoid receptor binding	-	0.5794	57.94%
Aromatase binding	-	0.6949	69.49%
PPAR gamma	+	0.6755	67.55%
Honey bee toxicity	-	0.9541	95.41%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8460	84.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.85%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.09%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	86.08%	97.79%
CHEMBL2581	P07339	Cathepsin D	85.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.13%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	81.50%	92.51%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.32%	93.65%

Plants that contains it

• Achyranthes aspera var. indica
• Achyrocline tomentosa
• Alhagi maurorum
• Allium angulosum
• Anemonella thalictroides
• Erythrophleum chlorostachys
• Goniothalamus dolichocarpus
• Guettarda platypoda
• Helicia nilagirica
• Lessingianthus brevifolius
• Lobelia inflata
• Phaleria macrocarpa
• Pistacia chinensis
• Pulicaria insignis
• Shirakiopsis indica
• Tecomella undulata

Cross-Links

• PubChem: 44555346
• NPASS: NPC37315