(2S,4S,5S)-hept-6-ene-2,4,5-triol

Details

• Internal ID: 7085b029-0177-40ad-8ef0-b8e793d56bc3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S,4S,5S)-hept-6-ene-2,4,5-triol
• SMILES (Canonical): CC(CC(C(C=C)O)O)O
• SMILES (Isomeric): C[C@@H](C[C@@H]([C@H](C=C)O)O)O
• InChI: InChI=1S/C7H14O3/c1-3-6(9)7(10)4-5(2)8/h3,5-10H,1,4H2,2H3/t5-,6-,7-/m0/s1
• InChI Key: KLLWJJXMJAGFQB-ACZMJKKPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₃
• Molecular Weight: 146.18 g/mol
• Exact Mass: 146.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8755	87.55%
Caco-2	-	0.8937	89.37%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4787	47.87%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.9787	97.87%
P-glycoprotein inhibitior	-	0.9788	97.88%
P-glycoprotein substrate	-	0.9571	95.71%
CYP3A4 substrate	-	0.7396	73.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7189	71.89%
CYP3A4 inhibition	-	0.8481	84.81%
CYP2C9 inhibition	-	0.8846	88.46%
CYP2C19 inhibition	-	0.8431	84.31%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.7802	78.02%
CYP2C8 inhibition	-	0.9901	99.01%
CYP inhibitory promiscuity	-	0.9240	92.40%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6577	65.77%
Eye corrosion	-	0.7150	71.50%
Eye irritation	-	0.7453	74.53%
Skin irritation	+	0.5773	57.73%
Skin corrosion	-	0.5172	51.72%
Ames mutagenesis	-	0.7042	70.42%
Human Ether-a-go-go-Related Gene inhibition	-	0.7676	76.76%
Micronuclear	-	0.8068	80.68%
Hepatotoxicity	+	0.5768	57.68%
skin sensitisation	-	0.6863	68.63%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6550	65.50%
Acute Oral Toxicity (c)	IV	0.4547	45.47%
Estrogen receptor binding	-	0.7949	79.49%
Androgen receptor binding	-	0.9058	90.58%
Thyroid receptor binding	-	0.6709	67.09%
Glucocorticoid receptor binding	-	0.6724	67.24%
Aromatase binding	-	0.8194	81.94%
PPAR gamma	-	0.8014	80.14%
Honey bee toxicity	-	0.8949	89.49%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.5841	58.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.53%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	87.20%	87.45%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	83.74%	82.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.50%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101786081
• LOTUS: LTS0046215
• wikiData: Q105142684