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15-Chloro-3,12,17,19,21-pentahydroxy-8-methoxy-5-methyl-2,10,24,26-tetraoxaheptacyclo[11.8.2.27,7.14,18.01,18.016,22.03,25]hexacosa-4,13(23),14,16(22)-tetraene-6,9-dione

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 274740ca-ccd1-41f1-b742-665a93c74fb1
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 15-chloro-3,12,17,19,21-pentahydroxy-8-methoxy-5-methyl-2,10,24,26-tetraoxaheptacyclo[11.8.2.27,7.14,18.01,18.016,22.03,25]hexacosa-4,13(23),14,16(22)-tetraene-6,9-dione
SMILES (Canonical) CC1=C2C3(C4C(C1=O)(O4)C(C(=O)OCC(C5=CC6=C(C(C7(C6(O3)C(CC7O)O)O2)O)C(=C5)Cl)O)OC)O
SMILES (Isomeric) CC1=C2C3(C4C(C1=O)(O4)C(C(=O)OCC(C5=CC6=C(C(C7(C6(O3)C(CC7O)O)O2)O)C(=C5)Cl)O)OC)O
InChI InChI=1S/C24H23ClO12/c1-7-15(29)21-18(33-2)19(31)34-6-11(26)8-3-9-14(10(25)4-8)16(30)23-13(28)5-12(27)22(9,23)37-24(32,17(7)35-23)20(21)36-21/h3-4,11-13,16,18,20,26-28,30,32H,5-6H2,1-2H3
InChI Key CYXHIOKLZVVCBQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H23ClO12
Molecular Weight 538.90 g/mol
Exact Mass 538.0878039 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Chloro-3,12,17,19,21-pentahydroxy-8-methoxy-5-methyl-2,10,24,26-tetraoxaheptacyclo[11.8.2.27,7.14,18.01,18.016,22.03,25]hexacosa-4,13(23),14,16(22)-tetraene-6,9-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9401 94.01%
Caco-2 - 0.7897 78.97%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5841 58.41%
OATP2B1 inhibitior - 0.8509 85.09%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7242 72.42%
P-glycoprotein inhibitior - 0.4717 47.17%
P-glycoprotein substrate - 0.5195 51.95%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 0.8152 81.52%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.6638 66.38%
CYP2C9 inhibition - 0.6662 66.62%
CYP2C19 inhibition - 0.6220 62.20%
CYP2D6 inhibition - 0.7836 78.36%
CYP1A2 inhibition - 0.7749 77.49%
CYP2C8 inhibition + 0.7153 71.53%
CYP inhibitory promiscuity - 0.6328 63.28%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Danger 0.4705 47.05%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9332 93.32%
Skin irritation - 0.7169 71.69%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3785 37.85%
Micronuclear + 0.5618 56.18%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7889 78.89%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7288 72.88%
Acute Oral Toxicity (c) III 0.3717 37.17%
Estrogen receptor binding + 0.7786 77.86%
Androgen receptor binding + 0.7666 76.66%
Thyroid receptor binding + 0.5745 57.45%
Glucocorticoid receptor binding + 0.7400 74.00%
Aromatase binding + 0.7170 71.70%
PPAR gamma + 0.6759 67.59%
Honey bee toxicity - 0.6701 67.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9458 94.58%

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 98.23% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.82% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.45% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 91.28% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.83% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.93% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.05% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.94% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.48% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.19% 86.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.98% 96.09%
CHEMBL5957 P21589 5'-nucleotidase 85.05% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.54% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.24% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.95% 96.95%
CHEMBL2581 P07339 Cathepsin D 83.94% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.60% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.53% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.25% 93.40%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.77% 92.67%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.57% 86.92%
CHEMBL4530 P00488 Coagulation factor XIII 80.35% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 72818039
LOTUS LTS0044469
wikiData Q103818190