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

Details

• Internal ID: 5824e9a6-b546-4361-b442-4ea68954a708
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S,6R)-7-methyl-3-methylideneoctane-1,2,6,7-tetrol
• SMILES (Canonical): CC(C)(C(CCC(=C)C(CO)O)O)O
• SMILES (Isomeric): CC(C)([C@@H](CCC(=C)[C@@H](CO)O)O)O
• InChI: InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h8-9,11-14H,1,4-6H2,2-3H3/t8-,9-/m1/s1
• InChI Key: GGDOZDCNLKHEMH-RKDXNWHRSA-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: -0.30
• Atomic LogP (AlogP): -0.19
• 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	+	0.9170	91.70%
Caco-2	-	0.7241	72.41%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6981	69.81%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9501	95.01%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5569	55.69%
BSEP inhibitior	-	0.9521	95.21%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.9184	91.84%
CYP3A4 substrate	-	0.6169	61.69%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	-	0.8530	85.30%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.8635	86.35%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.8213	82.13%
CYP2C8 inhibition	-	0.9687	96.87%
CYP inhibitory promiscuity	-	0.9220	92.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.7680	76.80%
Eye corrosion	-	0.9562	95.62%
Eye irritation	+	0.7202	72.02%
Skin irritation	-	0.6590	65.90%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4211	42.11%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5412	54.12%
skin sensitisation	+	0.5528	55.28%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4521	45.21%
Acute Oral Toxicity (c)	III	0.5418	54.18%
Estrogen receptor binding	-	0.7137	71.37%
Androgen receptor binding	-	0.8721	87.21%
Thyroid receptor binding	-	0.6493	64.93%
Glucocorticoid receptor binding	-	0.4759	47.59%
Aromatase binding	-	0.7888	78.88%
PPAR gamma	-	0.7903	79.03%
Honey bee toxicity	-	0.8852	88.52%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.8354	83.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.38%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.56%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	82.61%	94.73%

Plants that contains it

• Glehnia littoralis

Cross-Links

• PubChem: 162848427
• LOTUS: LTS0156646
• wikiData: Q105007977