Angulifolide

Details

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Internal ID b4c21664-fac0-4ffc-8ad3-9b80e89dd809
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(5S)-15-methoxy-8-oxo-7,13-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,9,11,14-pentaen-11-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1=COC2=C(C3=C4C(CC=C3)COC(=O)C4=C12)OC
SMILES (Isomeric) CC(=O)OCC1=COC2=C(C3=C4[C@H](CC=C3)COC(=O)C4=C12)OC
InChI InChI=1S/C18H16O6/c1-9(19)22-7-11-8-23-17-14(11)15-13-10(6-24-18(15)20)4-3-5-12(13)16(17)21-2/h3,5,8,10H,4,6-7H2,1-2H3/t10-/m1/s1
InChI Key OMRGHKTYZHUNKS-SNVBAGLBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H16O6
Molecular Weight 328.30 g/mol
Exact Mass 328.09468823 g/mol
Topological Polar Surface Area (TPSA) 75.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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CHEMBL463510
[(5S)-15-methoxy-8-oxo-7,13-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,9,11,14-pentaen-11-yl]methyl acetate

2D Structure

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2D Structure of Angulifolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9861 98.61%
Caco-2 + 0.6029 60.29%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8914 89.14%
OATP1B3 inhibitior + 0.9157 91.57%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7066 70.66%
P-glycoprotein inhibitior - 0.6087 60.87%
P-glycoprotein substrate - 0.6783 67.83%
CYP3A4 substrate + 0.6204 62.04%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.5281 52.81%
CYP2C9 inhibition + 0.6987 69.87%
CYP2C19 inhibition + 0.9031 90.31%
CYP2D6 inhibition - 0.5665 56.65%
CYP1A2 inhibition - 0.5620 56.20%
CYP2C8 inhibition + 0.5053 50.53%
CYP inhibitory promiscuity + 0.8508 85.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5225 52.25%
Eye corrosion - 0.9693 96.93%
Eye irritation - 0.8104 81.04%
Skin irritation - 0.7887 78.87%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7670 76.70%
Micronuclear + 0.5174 51.74%
Hepatotoxicity - 0.5319 53.19%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5969 59.69%
Acute Oral Toxicity (c) III 0.5426 54.26%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.7934 79.34%
Thyroid receptor binding - 0.6982 69.82%
Glucocorticoid receptor binding + 0.7339 73.39%
Aromatase binding - 0.6209 62.09%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.8453 84.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9807 98.07%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.35% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.06% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.24% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.31% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.97% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.67% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 87.85% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.08% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.07% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.73% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.87% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.67% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.26% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.95% 95.56%

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.
Roldana angulifolia
Wurfbainia villosa

Cross-Links

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PubChem 16099572
NPASS NPC298071
LOTUS LTS0172615
wikiData Q105194470