(3S)-16,17-Didehydrofalcarinol

Details

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Internal ID 5854df01-7583-433e-9e5f-863b9e6c53dd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol
SMILES (Canonical) C=CCCCCCC=CCC#CC#CC(C=C)O
SMILES (Isomeric) C=CCCCCC/C=C\CC#CC#C[C@H](C=C)O
InChI InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m0/s1
InChI Key JRLHSTVTOOELAF-MQNTZWLQSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22O
Molecular Weight 242.36 g/mol
Exact Mass 242.167065321 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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NSC692924
CHEMBL465006
NSC-692924

2D Structure

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2D Structure of (3S)-16,17-Didehydrofalcarinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 + 0.5699 56.99%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Plasma membrane 0.4567 45.67%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8691 86.91%
P-glycoprotein inhibitior - 0.9297 92.97%
P-glycoprotein substrate - 0.8619 86.19%
CYP3A4 substrate - 0.5303 53.03%
CYP2C9 substrate - 0.8004 80.04%
CYP2D6 substrate - 0.7210 72.10%
CYP3A4 inhibition - 0.9150 91.50%
CYP2C9 inhibition - 0.8077 80.77%
CYP2C19 inhibition - 0.8215 82.15%
CYP2D6 inhibition - 0.9591 95.91%
CYP1A2 inhibition - 0.5892 58.92%
CYP2C8 inhibition - 0.7411 74.11%
CYP inhibitory promiscuity - 0.6933 69.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5831 58.31%
Eye corrosion + 0.9573 95.73%
Eye irritation - 0.7214 72.14%
Skin irritation + 0.7162 71.62%
Skin corrosion - 0.5924 59.24%
Ames mutagenesis - 0.6083 60.83%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation + 0.7964 79.64%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.4739 47.39%
Acute Oral Toxicity (c) III 0.3326 33.26%
Estrogen receptor binding - 0.7766 77.66%
Androgen receptor binding - 0.7737 77.37%
Thyroid receptor binding - 0.5169 51.69%
Glucocorticoid receptor binding + 0.6165 61.65%
Aromatase binding - 0.5274 52.74%
PPAR gamma + 0.7119 71.19%
Honey bee toxicity - 0.7388 73.88%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5438 54.38%
Fish aquatic toxicity + 0.7875 78.75%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3060 Q9Y345 Glycine transporter 2 91.52% 99.17%
CHEMBL1829 O15379 Histone deacetylase 3 89.73% 95.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.85% 92.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.35% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.57% 94.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.73% 97.29%
CHEMBL2581 P07339 Cathepsin D 84.44% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.99% 94.45%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.50% 95.52%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.08% 92.88%

Cross-Links

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PubChem 5469785
NPASS NPC101616
ChEMBL CHEMBL465006
LOTUS LTS0238038
wikiData Q105133974