Speciosin J

Details

• Internal ID: fa7409b4-d7d9-45ae-b5f0-07510114e7a1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1S,2R,4S)-2-(3-methylbut-2-enyl)cyclohexane-1,4-diol
• SMILES (Canonical): CC(=CCC1CC(CCC1O)O)C
• SMILES (Isomeric): CC(=CC[C@@H]1C[C@H](CC[C@@H]1O)O)C
• InChI: InChI=1S/C11H20O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,9-13H,4-7H2,1-2H3/t9-,10+,11+/m1/s1
• InChI Key: OWPNFFDPVVLGEV-VWYCJHECSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.86
• 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	+	0.9947	99.47%
Caco-2	-	0.5595	55.95%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8248	82.48%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9719	97.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9480	94.80%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.8204	82.04%
CYP3A4 substrate	-	0.5656	56.56%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7021	70.21%
CYP3A4 inhibition	-	0.8258	82.58%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.8253	82.53%
CYP2D6 inhibition	-	0.8532	85.32%
CYP1A2 inhibition	-	0.8235	82.35%
CYP2C8 inhibition	-	0.9559	95.59%
CYP inhibitory promiscuity	-	0.6412	64.12%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.8863	88.63%
Eye irritation	-	0.4920	49.20%
Skin irritation	-	0.5884	58.84%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6439	64.39%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5177	51.77%
skin sensitisation	+	0.8340	83.40%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4935	49.35%
Acute Oral Toxicity (c)	III	0.7938	79.38%
Estrogen receptor binding	-	0.8617	86.17%
Androgen receptor binding	-	0.7734	77.34%
Thyroid receptor binding	-	0.6149	61.49%
Glucocorticoid receptor binding	-	0.7706	77.06%
Aromatase binding	-	0.8297	82.97%
PPAR gamma	-	0.8312	83.12%
Honey bee toxicity	-	0.8682	86.82%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9189	91.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.20%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.85%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.22%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.18%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.44%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.28%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.19%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44253986
• LOTUS: LTS0081588
• wikiData: Q77493589