(2R,3R,7S)-2-methyl-6-methylideneoctane-1,2,3,7,8-pentol

Details

• Internal ID: c58180db-d395-4c89-9ed6-6cc27b93657e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R,3R,7S)-2-methyl-6-methylideneoctane-1,2,3,7,8-pentol
• SMILES (Canonical): CC(CO)(C(CCC(=C)C(CO)O)O)O
• SMILES (Isomeric): C[C@@](CO)([C@@H](CCC(=C)[C@@H](CO)O)O)O
• InChI: InChI=1S/C10H20O5/c1-7(8(13)5-11)3-4-9(14)10(2,15)6-12/h8-9,11-15H,1,3-6H2,2H3/t8-,9-,10-/m1/s1
• InChI Key: HWSDPJWYWJYJLF-OPRDCNLKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₅
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.13107373 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.22
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6743	67.43%
Caco-2	-	0.8131	81.31%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5093	50.93%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6515	65.15%
BSEP inhibitior	-	0.9112	91.12%
P-glycoprotein inhibitior	-	0.9711	97.11%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	-	0.6069	60.69%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	-	0.9274	92.74%
CYP2C9 inhibition	-	0.8238	82.38%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	-	0.8865	88.65%
CYP1A2 inhibition	-	0.7593	75.93%
CYP2C8 inhibition	-	0.9641	96.41%
CYP inhibitory promiscuity	-	0.9408	94.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7045	70.45%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.6870	68.70%
Skin irritation	-	0.7125	71.25%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7728	77.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5388	53.88%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5537	55.37%
skin sensitisation	-	0.7295	72.95%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4786	47.86%
Acute Oral Toxicity (c)	IV	0.5434	54.34%
Estrogen receptor binding	-	0.6804	68.04%
Androgen receptor binding	-	0.8131	81.31%
Thyroid receptor binding	-	0.5069	50.69%
Glucocorticoid receptor binding	+	0.6767	67.67%
Aromatase binding	-	0.7002	70.02%
PPAR gamma	-	0.7744	77.44%
Honey bee toxicity	-	0.9023	90.23%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.7994	79.94%

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	99.30%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.18%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.69%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	82.18%	94.73%

Plants that contains it

• Cnidium monnieri

Cross-Links

• PubChem: 162967753
• LOTUS: LTS0200657
• wikiData: Q105034808