(3S,9R,10S)-10-chloroheptadec-1-en-4,6-diyne-3,9-diol

Details

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Internal ID 1aefbbc0-74d1-46cf-ac73-02fc33b891e9
Taxonomy Organohalogen compounds > Halohydrins > Chlorohydrins
IUPAC Name (3S,9R,10S)-10-chloroheptadec-1-en-4,6-diyne-3,9-diol
SMILES (Canonical) CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl
SMILES (Isomeric) CCCCCCC[C@@H]([C@@H](CC#CC#C[C@H](C=C)O)O)Cl
InChI InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17+/m0/s1
InChI Key PBNFQEYKZLUTLH-YESZJQIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H25ClO2
Molecular Weight 296.80 g/mol
Exact Mass 296.1543077 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,9R,10S)-10-chloroheptadec-1-en-4,6-diyne-3,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.5537 55.37%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5311 53.11%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8846 88.46%
OATP1B3 inhibitior + 0.8924 89.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7667 76.67%
P-glycoprotein inhibitior - 0.8815 88.15%
P-glycoprotein substrate - 0.7389 73.89%
CYP3A4 substrate + 0.5176 51.76%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.7519 75.19%
CYP3A4 inhibition - 0.5729 57.29%
CYP2C9 inhibition - 0.7533 75.33%
CYP2C19 inhibition - 0.6786 67.86%
CYP2D6 inhibition - 0.8703 87.03%
CYP1A2 inhibition + 0.6759 67.59%
CYP2C8 inhibition - 0.7736 77.36%
CYP inhibitory promiscuity - 0.5691 56.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5425 54.25%
Carcinogenicity (trinary) Non-required 0.6599 65.99%
Eye corrosion - 0.7431 74.31%
Eye irritation - 0.8455 84.55%
Skin irritation - 0.6078 60.78%
Skin corrosion - 0.5779 57.79%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3909 39.09%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.6486 64.86%
skin sensitisation + 0.7961 79.61%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.8020 80.20%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) III 0.3784 37.84%
Estrogen receptor binding + 0.6534 65.34%
Androgen receptor binding - 0.7149 71.49%
Thyroid receptor binding + 0.7608 76.08%
Glucocorticoid receptor binding + 0.8156 81.56%
Aromatase binding + 0.5817 58.17%
PPAR gamma + 0.6533 65.33%
Honey bee toxicity - 0.8665 86.65%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.6593 65.93%
Fish aquatic toxicity + 0.9771 97.71%

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
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.83% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.44% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.01% 97.29%
CHEMBL2581 P07339 Cathepsin D 93.43% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.19% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 91.69% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 91.40% 90.17%
CHEMBL2885 P07451 Carbonic anhydrase III 90.66% 87.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.41% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.33% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.58% 91.81%
CHEMBL1907 P15144 Aminopeptidase N 84.68% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.52% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 82.37% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.19% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.77% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.72% 89.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.16% 95.17%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.88% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.37% 95.58%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng

Cross-Links

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PubChem 162862681
LOTUS LTS0235339
wikiData Q105205307