(3E,6R,7S,9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol

Details

• Internal ID: 3c19d83b-67ce-4a95-a5a8-76d5e61f4892
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3E,6R,7S,9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
• SMILES (Canonical): CCC=CCC=CCC(C(CC=CC#C)O)O
• SMILES (Isomeric): CC/C=C/C/C=C\C[C@@H]([C@@H](C/C=C/C#C)O)O
• InChI: InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6+,11-9-/t14-,15+/m1/s1
• InChI Key: IAEFGPNTEIJHNJ-FGLKTEROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	-	0.5503	55.03%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5308	53.08%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.7926	79.26%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6838	68.38%
P-glycoprotein inhibitior	-	0.9102	91.02%
P-glycoprotein substrate	-	0.9472	94.72%
CYP3A4 substrate	-	0.6681	66.81%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7784	77.84%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.8039	80.39%
CYP2C19 inhibition	-	0.8147	81.47%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.6231	62.31%
CYP2C8 inhibition	-	0.9083	90.83%
CYP inhibitory promiscuity	-	0.8014	80.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5407	54.07%
Eye corrosion	-	0.6332	63.32%
Eye irritation	-	0.9536	95.36%
Skin irritation	+	0.5483	54.83%
Skin corrosion	-	0.5860	58.60%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8168	81.68%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	+	0.7705	77.05%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.8297	82.97%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8371	83.71%
Acute Oral Toxicity (c)	III	0.6201	62.01%
Estrogen receptor binding	-	0.5881	58.81%
Androgen receptor binding	-	0.7769	77.69%
Thyroid receptor binding	-	0.6163	61.63%
Glucocorticoid receptor binding	-	0.4773	47.73%
Aromatase binding	-	0.7480	74.80%
PPAR gamma	+	0.5981	59.81%
Honey bee toxicity	-	0.9719	97.19%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5878	58.78%

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	92.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.17%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.19%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.83%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.65%	86.33%

Plants that contains it

• Anethum graveolens
• Cymbidium aloifolium
• Delphinium dictyocarpum
• Ladeania juncea
• Ligularia atroviolacea
• Scutellaria glabra
• Trifolium pannonicum

Cross-Links

• PubChem: 23424687
• NPASS: NPC5327
• LOTUS: LTS0073729
• wikiData: Q105036050