(1R,2S,4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]

Details

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Internal ID 30b2b0ce-cf01-42b2-b8fa-92e1f07de1aa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (1R,2S,4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
SMILES (Canonical) CC#CC#CC=C1C2C(O2)C3(O1)CCCCO3
SMILES (Isomeric) CC#CC#C/C=C/1\C2[C@@H](O2)[C@@]3(O1)CCCCO3
InChI InChI=1S/C14H14O3/c1-2-3-4-5-8-11-12-13(16-12)14(17-11)9-6-7-10-15-14/h8,12-13H,6-7,9-10H2,1H3/b11-8+/t12?,13-,14+/m1/s1
InChI Key HXGWJMJKRSKLGG-QTFCDLCFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H14O3
Molecular Weight 230.26 g/mol
Exact Mass 230.094294304 g/mol
Topological Polar Surface Area (TPSA) 31.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9689 96.89%
Caco-2 + 0.6640 66.40%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6958 69.58%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8963 89.63%
OATP1B3 inhibitior + 0.9549 95.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.9390 93.90%
P-glycoprotein inhibitior - 0.9601 96.01%
P-glycoprotein substrate - 0.8220 82.20%
CYP3A4 substrate + 0.5486 54.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8174 81.74%
CYP3A4 inhibition - 0.8829 88.29%
CYP2C9 inhibition - 0.8519 85.19%
CYP2C19 inhibition - 0.7984 79.84%
CYP2D6 inhibition - 0.9003 90.03%
CYP1A2 inhibition - 0.6453 64.53%
CYP2C8 inhibition - 0.8181 81.81%
CYP inhibitory promiscuity - 0.5176 51.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5992 59.92%
Eye corrosion - 0.9109 91.09%
Eye irritation - 0.9310 93.10%
Skin irritation - 0.7185 71.85%
Skin corrosion - 0.8985 89.85%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5699 56.99%
Micronuclear - 0.6758 67.58%
Hepatotoxicity + 0.5200 52.00%
skin sensitisation - 0.7332 73.32%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.7659 76.59%
Acute Oral Toxicity (c) III 0.5629 56.29%
Estrogen receptor binding - 0.5660 56.60%
Androgen receptor binding + 0.5976 59.76%
Thyroid receptor binding - 0.5744 57.44%
Glucocorticoid receptor binding - 0.4932 49.32%
Aromatase binding - 0.5469 54.69%
PPAR gamma - 0.6335 63.35%
Honey bee toxicity - 0.8362 83.62%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7826 78.26%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.87% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.83% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.66% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.15% 94.45%
CHEMBL2581 P07339 Cathepsin D 85.83% 98.95%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.66% 80.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.13% 97.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.86% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.84% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 82.59% 94.73%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 81.49% 96.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.56% 97.09%

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.
Chrysanthemum zawadzkii subsp. zawadzkii

Cross-Links

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PubChem 163185324
LOTUS LTS0091821
wikiData Q105034996