1-Octadecyne

Details

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Internal ID 77b44309-cb03-490d-a2da-d425f426e2d9
Taxonomy Acetylides
IUPAC Name octadec-1-yne
SMILES (Canonical) CCCCCCCCCCCCCCCCC#C
SMILES (Isomeric) CCCCCCCCCCCCCCCCC#C
InChI InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3
InChI Key IYDNQWWOZQLMRH-UHFFFAOYSA-N
Popularity 32 references in papers

Physical and Chemical Properties

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Molecular Formula C18H34
Molecular Weight 250.50 g/mol
Exact Mass 250.266051085 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 6.49
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 14

Synonyms

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629-89-0
octadec-1-yne
Octadecyne
8U6AS2VE7S
EINECS 211-114-7
Cetylacetylene
Hexadecylacetylene
UNII-8U6AS2VE7S
QSPL 036
DTXSID90212079
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-Octadecyne

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.9151 91.51%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5628 56.28%
OATP2B1 inhibitior - 0.8523 85.23%
OATP1B1 inhibitior + 0.9285 92.85%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6481 64.81%
P-glycoprotein inhibitior - 0.9226 92.26%
P-glycoprotein substrate - 0.9383 93.83%
CYP3A4 substrate - 0.6852 68.52%
CYP2C9 substrate - 0.8281 82.81%
CYP2D6 substrate - 0.7406 74.06%
CYP3A4 inhibition - 0.9792 97.92%
CYP2C9 inhibition - 0.8820 88.20%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition + 0.5366 53.66%
CYP2C8 inhibition - 0.9056 90.56%
CYP inhibitory promiscuity - 0.6957 69.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.5578 55.78%
Eye corrosion + 0.9862 98.62%
Eye irritation + 0.9405 94.05%
Skin irritation + 0.8784 87.84%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.6512 65.12%
skin sensitisation + 0.9313 93.13%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 0.8583 85.83%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity + 0.6771 67.71%
Acute Oral Toxicity (c) III 0.7539 75.39%
Estrogen receptor binding - 0.7835 78.35%
Androgen receptor binding - 0.8632 86.32%
Thyroid receptor binding - 0.5987 59.87%
Glucocorticoid receptor binding - 0.8715 87.15%
Aromatase binding - 0.8160 81.60%
PPAR gamma - 0.6976 69.76%
Honey bee toxicity - 0.9839 98.39%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity + 0.7390 73.90%
Fish aquatic toxicity + 0.9822 98.22%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.76% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.43% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 93.83% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.71% 92.08%
CHEMBL2581 P07339 Cathepsin D 91.12% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.38% 85.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.37% 91.81%
CHEMBL2996 Q05655 Protein kinase C delta 90.03% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.33% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 86.67% 87.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.04% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.23% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 82.30% 93.31%
CHEMBL2039 P27338 Monoamine oxidase B 81.56% 92.51%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 80.12% 96.42%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.05% 95.17%

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.
Lonicera japonica
Panax notoginseng
Thymus quinquecostatus
Thymus vulgaris

Cross-Links

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PubChem 69425
NPASS NPC225953
LOTUS LTS0208608
wikiData Q83087112