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Chloropupukeanolide D

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 f35684cf-7fc4-4fde-8a5c-bd6d8505517b
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]deca-4,8-diene]-1'-carboxylate
SMILES (Canonical) CC1=CC(=C2C(=C1)OC3(C4(CC5(C=C(C3(C5(C(=C4)OC)Cl)O)C6=CC(C7C(C6O)(O7)CC=C(C)C)O)C)C(=O)OC)OC2=O)O
SMILES (Isomeric) CC1=CC(=C2C(=C1)O[C@]3([C@@]4(C[C@@]5(C=C([C@]3([C@@]5(C(=C4)OC)Cl)O)C6=C[C@@H]([C@H]7[C@@]([C@@H]6O)(O7)CC=C(C)C)O)C)C(=O)OC)OC2=O)O
InChI InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24(37)17(11-20(36)25(30)44-30)18-12-28(4)14-29(27(39)42-6)13-22(41-5)31(28,34)32(18,40)33(29)43-21-10-16(3)9-19(35)23(21)26(38)45-33/h7,9-13,20,24-25,35-37,40H,8,14H2,1-6H3/t20-,24+,25-,28-,29-,30+,31-,32+,33+/m0/s1
InChI Key YSIJCTYIYPFVHE-NOIYWPFKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H35ClO11
Molecular Weight 643.10 g/mol
Exact Mass 642.1867896 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chloropupukeanolide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9869 98.69%
Caco-2 - 0.8143 81.43%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6160 61.60%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8074 80.74%
OATP1B3 inhibitior - 0.2297 22.97%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9825 98.25%
P-glycoprotein inhibitior + 0.7734 77.34%
P-glycoprotein substrate + 0.7313 73.13%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 0.5940 59.40%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition - 0.7383 73.83%
CYP2C9 inhibition - 0.5696 56.96%
CYP2C19 inhibition - 0.5749 57.49%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition - 0.7951 79.51%
CYP2C8 inhibition + 0.7890 78.90%
CYP inhibitory promiscuity - 0.5106 51.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8538 85.38%
Carcinogenicity (trinary) Danger 0.4661 46.61%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7329 73.29%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4561 45.61%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8099 80.99%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7776 77.76%
Acute Oral Toxicity (c) III 0.3451 34.51%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.7871 78.71%
Thyroid receptor binding + 0.6345 63.45%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding + 0.6949 69.49%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.6959 69.59%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9969 99.69%

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 99.89% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.00% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.82% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.84% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 92.43% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.90% 94.80%
CHEMBL261 P00915 Carbonic anhydrase I 89.36% 96.76%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.22% 96.95%
CHEMBL4208 P20618 Proteasome component C5 88.39% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.99% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.19% 96.77%
CHEMBL5028 O14672 ADAM10 82.84% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.19% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.19% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.64% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.55% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.91% 89.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.75% 85.30%

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 54754212
LOTUS LTS0233599
wikiData Q75067147