(1R,2S,3S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,3,4-tetrol

Details

• Internal ID: 1e6e0b0a-bd11-4b9a-95c7-10d92914f192
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,2S,3S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,3,4-tetrol
• SMILES (Canonical): CC(C)C1(CCC(C(C1O)O)(C)O)O
• SMILES (Isomeric): CC(C)[C@]1(CC[C@@]([C@H]([C@@H]1O)O)(C)O)O
• InChI: InChI=1S/C10H20O4/c1-6(2)10(14)5-4-9(3,13)7(11)8(10)12/h6-8,11-14H,4-5H2,1-3H3/t7-,8-,9+,10-/m0/s1
• InChI Key: FQWSJPMTOUOVCC-QEYWKRMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₄
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.36
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8635	86.35%
Caco-2	-	0.8113	81.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6580	65.80%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9606	96.06%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9345	93.45%
P-glycoprotein inhibitior	-	0.9693	96.93%
P-glycoprotein substrate	-	0.9284	92.84%
CYP3A4 substrate	-	0.6136	61.36%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.7440	74.40%
CYP3A4 inhibition	-	0.8456	84.56%
CYP2C9 inhibition	-	0.8200	82.00%
CYP2C19 inhibition	-	0.8940	89.40%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.8381	83.81%
CYP2C8 inhibition	-	0.9892	98.92%
CYP inhibitory promiscuity	-	0.9727	97.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6689	66.89%
Eye corrosion	-	0.9693	96.93%
Eye irritation	+	0.5584	55.84%
Skin irritation	+	0.5476	54.76%
Skin corrosion	-	0.8000	80.00%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6997	69.97%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6094	60.94%
skin sensitisation	-	0.5371	53.71%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4713	47.13%
Acute Oral Toxicity (c)	III	0.7651	76.51%
Estrogen receptor binding	-	0.8211	82.11%
Androgen receptor binding	-	0.7158	71.58%
Thyroid receptor binding	-	0.5857	58.57%
Glucocorticoid receptor binding	-	0.8005	80.05%
Aromatase binding	-	0.8138	81.38%
PPAR gamma	-	0.8098	80.98%
Honey bee toxicity	-	0.9381	93.81%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.3634	36.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.54%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.57%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	83.31%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.23%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.12%	95.56%

Plants that contains it

• Dysphania ambrosioides

Cross-Links

• PubChem: 102007446
• LOTUS: LTS0072492
• wikiData: Q104999962