(2S,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol

Details

• Internal ID: 38705108-b384-4f22-baa2-9f0107f6477a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol
• SMILES (Canonical): CC(CC#CC#CC=CC(C(C=C)O)O)O
• SMILES (Isomeric): C[C@@H](CC#CC#CC=C[C@@H]([C@H](C=C)O)O)O
• InChI: InChI=1S/C13H16O3/c1-3-12(15)13(16)10-8-6-4-5-7-9-11(2)14/h3,8,10-16H,1,9H2,2H3/t11-,12-,13-/m0/s1
• InChI Key: LQSHAKTVKPSCBH-AVGNSLFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.23
• 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	+	0.9413	94.13%
Caco-2	-	0.8549	85.49%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5222	52.22%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9066	90.66%
P-glycoprotein inhibitior	-	0.9584	95.84%
P-glycoprotein substrate	-	0.8958	89.58%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7784	77.84%
CYP3A4 inhibition	-	0.8189	81.89%
CYP2C9 inhibition	-	0.8516	85.16%
CYP2C19 inhibition	-	0.8135	81.35%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.7906	79.06%
CYP2C8 inhibition	-	0.9082	90.82%
CYP inhibitory promiscuity	-	0.8992	89.92%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5617	56.17%
Carcinogenicity (trinary)	Non-required	0.6652	66.52%
Eye corrosion	+	0.5475	54.75%
Eye irritation	-	0.9653	96.53%
Skin irritation	+	0.5489	54.89%
Skin corrosion	+	0.7196	71.96%
Ames mutagenesis	-	0.6044	60.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7139	71.39%
Micronuclear	-	0.7768	77.68%
Hepatotoxicity	+	0.5517	55.17%
skin sensitisation	+	0.6527	65.27%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6018	60.18%
Acute Oral Toxicity (c)	III	0.6012	60.12%
Estrogen receptor binding	-	0.5470	54.70%
Androgen receptor binding	-	0.8368	83.68%
Thyroid receptor binding	-	0.6121	61.21%
Glucocorticoid receptor binding	-	0.5986	59.86%
Aromatase binding	-	0.5310	53.10%
PPAR gamma	-	0.5294	52.94%
Honey bee toxicity	-	0.7949	79.49%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.4639	46.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	90.24%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.32%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.83%	94.45%

Plants that contains it

• Bidens pilosa

Cross-Links

• PubChem: 162872565
• LOTUS: LTS0102310
• wikiData: Q105155734