(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol

Details

• Internal ID: 6248928a-fcf8-4d98-96ee-f18eec12fbf5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
• SMILES (Canonical): CC=CC#CC#CC#CC=CC(CO)O
• SMILES (Isomeric): C/C=C/C#CC#CC#C/C=C/[C@@H](CO)O
• InChI: InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1
• InChI Key: GVCJUCQUVWZELI-BJGIVKRHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.083729621 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.48
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
• Q27108208

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9661	96.61%
Caco-2	-	0.9140	91.40%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5398	53.98%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8219	82.19%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9251	92.51%
P-glycoprotein inhibitior	-	0.9436	94.36%
P-glycoprotein substrate	-	0.9212	92.12%
CYP3A4 substrate	-	0.6142	61.42%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8118	81.18%
CYP3A4 inhibition	-	0.8811	88.11%
CYP2C9 inhibition	-	0.8882	88.82%
CYP2C19 inhibition	-	0.8542	85.42%
CYP2D6 inhibition	-	0.9522	95.22%
CYP1A2 inhibition	-	0.7255	72.55%
CYP2C8 inhibition	-	0.9381	93.81%
CYP inhibitory promiscuity	-	0.8580	85.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6217	62.17%
Carcinogenicity (trinary)	Non-required	0.7345	73.45%
Eye corrosion	+	0.6457	64.57%
Eye irritation	-	0.8128	81.28%
Skin irritation	+	0.5500	55.00%
Skin corrosion	-	0.5184	51.84%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6677	66.77%
Micronuclear	-	0.8868	88.68%
Hepatotoxicity	-	0.6358	63.58%
skin sensitisation	-	0.5503	55.03%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4759	47.59%
Acute Oral Toxicity (c)	III	0.4634	46.34%
Estrogen receptor binding	-	0.5959	59.59%
Androgen receptor binding	-	0.8355	83.55%
Thyroid receptor binding	-	0.5348	53.48%
Glucocorticoid receptor binding	-	0.5954	59.54%
Aromatase binding	+	0.5667	56.67%
PPAR gamma	-	0.7086	70.86%
Honey bee toxicity	-	0.8391	83.91%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9463	94.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.30%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.32%	99.17%

Plants that contains it

• Bidens campylotheca
• Carthamus tinctorius
• Vicia lens

Cross-Links

• PubChem: 5281155
• NPASS: NPC149905
• LOTUS: LTS0212123
• wikiData: Q27108208