3,4-Octadiene, 7-methyl-

Details

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Internal ID 9ec95926-9786-4602-af03-ec619a6913e7
Taxonomy Allenes > Acyclic allenes
IUPAC Name
SMILES (Canonical) CCC=C=CCC(C)C
SMILES (Isomeric) CCC=C=CCC(C)C
InChI InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h5,7,9H,4,8H2,1-3H3
InChI Key GOFRIZQMGVLGIN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H16
Molecular Weight 124.22 g/mol
Exact Mass 124.125200510 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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7-methylocta-3,4-diene
37050-05-8
7-Methyl-3,4-octadiene
7-Methyl-3,4-octadiene #
DTXSID40190555
GOFRIZQMGVLGIN-UHFFFAOYSA-N

2D Structure

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2D Structure of 3,4-Octadiene, 7-methyl-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 + 0.7444 74.44%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.3803 38.03%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.9355 93.55%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8425 84.25%
P-glycoprotein inhibitior - 0.9814 98.14%
P-glycoprotein substrate - 0.9383 93.83%
CYP3A4 substrate - 0.7128 71.28%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.7417 74.17%
CYP3A4 inhibition - 0.9742 97.42%
CYP2C9 inhibition - 0.8986 89.86%
CYP2C19 inhibition - 0.9355 93.55%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.8040 80.40%
CYP2C8 inhibition - 0.9746 97.46%
CYP inhibitory promiscuity - 0.7286 72.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6300 63.00%
Carcinogenicity (trinary) Warning 0.5240 52.40%
Eye corrosion + 0.9832 98.32%
Eye irritation + 0.9786 97.86%
Skin irritation + 0.7640 76.40%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6173 61.73%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.6891 68.91%
skin sensitisation + 0.8995 89.95%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.9556 95.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5924 59.24%
Acute Oral Toxicity (c) III 0.8295 82.95%
Estrogen receptor binding - 0.9803 98.03%
Androgen receptor binding - 0.9269 92.69%
Thyroid receptor binding - 0.7476 74.76%
Glucocorticoid receptor binding - 0.8677 86.77%
Aromatase binding - 0.8683 86.83%
PPAR gamma - 0.8734 87.34%
Honey bee toxicity - 0.8805 88.05%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9640 96.40%

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
CHEMBL2581 P07339 Cathepsin D 89.36% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.70% 96.09%
CHEMBL4072 P07858 Cathepsin B 85.22% 93.67%
CHEMBL2885 P07451 Carbonic anhydrase III 82.66% 87.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.46% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 82.44% 90.17%
CHEMBL3837 P07711 Cathepsin L 80.84% 96.61%

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.
Portulaca oleracea
Schisandra chinensis

Cross-Links

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PubChem 142131
NPASS NPC204376