(2S,3R,6S)-3,7-dimethyloctane-1,2,6,7-tetrol

Details

• Internal ID: b69f1110-aff0-4806-8564-0d3f5ab39fd4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S,3R,6S)-3,7-dimethyloctane-1,2,6,7-tetrol
• SMILES (Canonical): CC(CCC(C(C)(C)O)O)C(CO)O
• SMILES (Isomeric): C[C@H](CC[C@@H](C(C)(C)O)O)[C@@H](CO)O
• InChI: InChI=1S/C10H22O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h7-9,11-14H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
• InChI Key: UZTSPRWBSITKRZ-HLTSFMKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₂O₄
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.15180918 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.11
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9154	91.54%
Caco-2	-	0.6775	67.75%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7082	70.82%
OATP2B1 inhibitior	-	0.8454	84.54%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8041	80.41%
BSEP inhibitior	-	0.9386	93.86%
P-glycoprotein inhibitior	-	0.9562	95.62%
P-glycoprotein substrate	-	0.8739	87.39%
CYP3A4 substrate	-	0.6515	65.15%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.7816	78.16%
CYP2C9 inhibition	-	0.8460	84.60%
CYP2C19 inhibition	-	0.9050	90.50%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.8080	80.80%
CYP2C8 inhibition	-	0.9908	99.08%
CYP inhibitory promiscuity	-	0.9559	95.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.8002	80.02%
Eye corrosion	-	0.9348	93.48%
Eye irritation	+	0.5284	52.84%
Skin irritation	-	0.6666	66.66%
Skin corrosion	-	0.9911	99.11%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5412	54.12%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6037	60.37%
skin sensitisation	+	0.6373	63.73%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5715	57.15%
Acute Oral Toxicity (c)	III	0.5571	55.71%
Estrogen receptor binding	-	0.8322	83.22%
Androgen receptor binding	-	0.8684	86.84%
Thyroid receptor binding	+	0.5188	51.88%
Glucocorticoid receptor binding	-	0.5484	54.84%
Aromatase binding	-	0.7961	79.61%
PPAR gamma	-	0.8934	89.34%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9400	94.00%
Fish aquatic toxicity	-	0.4043	40.43%

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	94.78%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.41%	97.29%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.32%	97.23%
CHEMBL2885	P07451	Carbonic anhydrase III	84.49%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	82.92%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.06%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.89%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.74%	100.00%

Plants that contains it

• Cnidium monnieri

Cross-Links

• PubChem: 162985638
• LOTUS: LTS0046257
• wikiData: Q105282465