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Caulerpenyne

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ff23f1ce-7a1e-408e-ae53-1ba44ee00517
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H26O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h8,10,12-14,21H,11H2,1-6H3/b13-12+,16-10+,20-14-/t21-/m0/s1
InChI Key INZBEAIXTUMDIW-WXBLODKZSA-N
Popularity 40 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26O6
Molecular Weight 374.40 g/mol
Exact Mass 374.17293854 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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70000-22-5
[(1E,3Z,4S,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trien-8-ynyl] acetate
NSC605986
DTXSID601034636
3-((Acetyloxy)methylene)-7,11-dimethyl-1,6,10-dodecatrien-8-yne-1,4-diol diacetate
(S-(Z,E,E))-3-((Acetyloxy)methylene)-7,11-dimethyl-1,6,10-dodecatrien-8-yne-1,4-diol diacetate
1,6,10-Dodecatrien-8-yne-1,4-diol, 3-((acetyloxy)methylene)-7,11-dimethyl-, diacetate, (1E,3Z,4S,6E)-
1,6,10-Dodecatrien-8-yne-1,4-diol, 3-((acetyloxy)methylene)-7,11-dimethyl-, diacetate, (S-(Z,E,E))-
1,6,10-Dodecatrien-8-yne-1,4-diol, 3-[(acetyloxy)methylene]-7,11-dimethyl-,?diacetate, (1E,3Z,4S,6E)-

2D Structure

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2D Structure of Caulerpenyne

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 + 0.6381 63.81%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7373 73.73%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8465 84.65%
P-glycoprotein inhibitior + 0.7132 71.32%
P-glycoprotein substrate - 0.7705 77.05%
CYP3A4 substrate + 0.5601 56.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.7505 75.05%
CYP2C9 inhibition - 0.7587 75.87%
CYP2C19 inhibition - 0.7572 75.72%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.8972 89.72%
CYP2C8 inhibition - 0.6968 69.68%
CYP inhibitory promiscuity - 0.6579 65.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6151 61.51%
Carcinogenicity (trinary) Non-required 0.6388 63.88%
Eye corrosion + 0.4796 47.96%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.5744 57.44%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7523 75.23%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5191 51.91%
skin sensitisation + 0.5475 54.75%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.8778 87.78%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.4914 49.14%
Acute Oral Toxicity (c) III 0.5089 50.89%
Estrogen receptor binding + 0.7873 78.73%
Androgen receptor binding - 0.6255 62.55%
Thyroid receptor binding + 0.6035 60.35%
Glucocorticoid receptor binding + 0.7082 70.82%
Aromatase binding - 0.6162 61.62%
PPAR gamma - 0.5539 55.39%
Honey bee toxicity - 0.6226 62.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7355 73.55%
Fish aquatic toxicity + 0.9441 94.41%

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 94.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.77% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.27% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.39% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.87% 94.73%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.68% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.65% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.35% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 80.02% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 5311436
LOTUS LTS0235795
wikiData Q104391833