Tuberclariol B

Details

• Internal ID: 5d32578f-7bba-479e-96c9-88591dff508b
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1S,2S,4S)-6-(3-hydroxyprop-1-en-2-yl)-4,5-dimethyl-1,2,3,4-tetrahydronaphthalene-1,2-diol
• SMILES (Canonical): CC1CC(C(C2=C1C(=C(C=C2)C(=C)CO)C)O)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@H](C2=C1C(=C(C=C2)C(=C)CO)C)O)O
• InChI: InChI=1S/C15H20O3/c1-8-6-13(17)15(18)12-5-4-11(9(2)7-16)10(3)14(8)12/h4-5,8,13,15-18H,2,6-7H2,1,3H3/t8-,13-,15-/m0/s1
• InChI Key: NJHBOGXWJIZGGR-IIRLODAESA-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: 1.70
• Atomic LogP (AlogP): 1.90
• 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	+	0.9932	99.32%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6737	67.37%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9262	92.62%
P-glycoprotein substrate	-	0.5847	58.47%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6375	63.75%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.5645	56.45%
CYP2C9 inhibition	-	0.6891	68.91%
CYP2C19 inhibition	-	0.5617	56.17%
CYP2D6 inhibition	-	0.7631	76.31%
CYP1A2 inhibition	+	0.7410	74.10%
CYP2C8 inhibition	-	0.8046	80.46%
CYP inhibitory promiscuity	-	0.6054	60.54%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6871	68.71%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9836	98.36%
Skin irritation	-	0.7885	78.85%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6475	64.75%
Micronuclear	-	0.7532	75.32%
Hepatotoxicity	-	0.5894	58.94%
skin sensitisation	+	0.5593	55.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7768	77.68%
Acute Oral Toxicity (c)	III	0.5900	59.00%
Estrogen receptor binding	-	0.7250	72.50%
Androgen receptor binding	-	0.5320	53.20%
Thyroid receptor binding	+	0.6523	65.23%
Glucocorticoid receptor binding	-	0.8175	81.75%
Aromatase binding	-	0.7624	76.24%
PPAR gamma	-	0.7084	70.84%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9681	96.81%

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	93.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.41%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.72%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.64%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.29%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.12%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.02%	93.56%

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: 44255026
• NPASS: NPC30784