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Chloropestolide G

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 a09f54b5-3c7c-4a4a-9fa8-d2b4ccdbbfae
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name (1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-enyl)spiro[1,3-benzodioxine-2,13'-6,9-dioxapentacyclo[8.7.1.02,8.05,7.014,18]octadeca-2,10,16-triene]-4,12'-dione
SMILES (Canonical) CC1=CC2C3C(=C(C(=O)C4(C3(C1)C(=O)CO)OC5=CC(=CC(=C5C(=O)O4)O)C)Cl)OC6C2=CC(C7C6(O7)CC=C(C)C)O
SMILES (Isomeric) CC1=C[C@H]2[C@@H]3C(=C(C(=O)[C@]4([C@@]3(C1)C(=O)CO)OC5=CC(=CC(=C5C(=O)O4)O)C)Cl)O[C@@H]6C2=C[C@@H]([C@H]7[C@@]6(O7)CC=C(C)C)O
InChI InChI=1S/C32H31ClO10/c1-13(2)5-6-31-27-17(10-19(36)28(31)42-31)16-7-15(4)11-30(21(37)12-34)23(16)25(40-27)24(33)26(38)32(30)41-20-9-14(3)8-18(35)22(20)29(39)43-32/h5,7-10,16,19,23,27-28,34-36H,6,11-12H2,1-4H3/t16-,19+,23-,27-,28+,30+,31-,32+/m1/s1
InChI Key SGULPRUTVAZIBI-AOSWHSIRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H31ClO10
Molecular Weight 611.00 g/mol
Exact Mass 610.1605749 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-enyl)spiro[1,3-benzodioxine-2,13'-6,9-dioxapentacyclo[8.7.1.02,8.05,7.014,18]octadeca-2,10,16-triene]-4,12'-dione
(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-enyl)spiro(1,3-benzodioxine-2,13'-6,9-dioxapentacyclo(8.7.1.02,8.05,7.014,18)octadeca-2,10,16-triene)-4,12'-dione
RefChem:125475
CHEBI:200694

2D Structure

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2D Structure of Chloropestolide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9759 97.59%
Caco-2 - 0.8175 81.75%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7358 73.58%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.8276 82.76%
OATP1B3 inhibitior + 0.9077 90.77%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.7649 76.49%
P-glycoprotein substrate + 0.6731 67.31%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 0.8126 81.26%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.8886 88.86%
CYP2C9 inhibition - 0.6811 68.11%
CYP2C19 inhibition - 0.6421 64.21%
CYP2D6 inhibition - 0.8578 85.78%
CYP1A2 inhibition - 0.7243 72.43%
CYP2C8 inhibition + 0.6905 69.05%
CYP inhibitory promiscuity - 0.7258 72.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4505 45.05%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.7027 70.27%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6849 68.49%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.7992 79.92%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.8689 86.89%
Acute Oral Toxicity (c) III 0.4996 49.96%
Estrogen receptor binding + 0.8370 83.70%
Androgen receptor binding + 0.7728 77.28%
Thyroid receptor binding + 0.5684 56.84%
Glucocorticoid receptor binding + 0.8632 86.32%
Aromatase binding + 0.6854 68.54%
PPAR gamma + 0.7929 79.29%
Honey bee toxicity - 0.7367 73.67%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9974 99.74%

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 99.51% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.84% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 94.90% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.56% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.97% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.48% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.20% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.12% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.75% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.64% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.78% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.77% 97.50%
CHEMBL4208 P20618 Proteasome component C5 84.40% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.30% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.26% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.08% 91.24%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.98% 94.80%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.77% 93.40%
CHEMBL240 Q12809 HERG 81.57% 89.76%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.42% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.17% 91.07%

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 139584105
LOTUS LTS0207189
wikiData Q77279717