(3S,4S)-3,7-dimethyloct-6-ene-1,4-diol

Details

• Internal ID: 42f64b3e-19aa-4ba2-92a3-4732fb0a0960
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (3S,4S)-3,7-dimethyloct-6-ene-1,4-diol
• SMILES (Canonical): CC(CCO)C(CC=C(C)C)O
• SMILES (Isomeric): C[C@@H](CCO)[C@H](CC=C(C)C)O
• InChI: InChI=1S/C10H20O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,9-12H,5-7H2,1-3H3/t9-,10-/m0/s1
• InChI Key: NOAIKBZWOTZZQG-UWVGGRQHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.7836	78.36%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5752	57.52%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9182	91.82%
P-glycoprotein inhibitior	-	0.9803	98.03%
P-glycoprotein substrate	-	0.9179	91.79%
CYP3A4 substrate	-	0.6701	67.01%
CYP2C9 substrate	-	0.8233	82.33%
CYP2D6 substrate	-	0.7384	73.84%
CYP3A4 inhibition	-	0.8192	81.92%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.8676	86.76%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.7644	76.44%
CYP2C8 inhibition	-	0.9935	99.35%
CYP inhibitory promiscuity	-	0.7509	75.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.7268	72.68%
Eye corrosion	-	0.7554	75.54%
Eye irritation	+	0.6536	65.36%
Skin irritation	-	0.6127	61.27%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6283	62.83%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5227	52.27%
skin sensitisation	+	0.7080	70.80%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9275	92.75%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5754	57.54%
Acute Oral Toxicity (c)	III	0.7099	70.99%
Estrogen receptor binding	-	0.9385	93.85%
Androgen receptor binding	-	0.8720	87.20%
Thyroid receptor binding	-	0.7059	70.59%
Glucocorticoid receptor binding	-	0.8099	80.99%
Aromatase binding	-	0.9366	93.66%
PPAR gamma	-	0.8994	89.94%
Honey bee toxicity	-	0.9256	92.56%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9900	99.00%
Fish aquatic toxicity	+	0.7360	73.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	91.44%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.31%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.13%	97.29%
CHEMBL2581	P07339	Cathepsin D	89.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.92%	94.73%

Plants that contains it

• Rhodiola rosea

Cross-Links

• PubChem: 162944798
• LOTUS: LTS0080560
• wikiData: Q105182427