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Methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate

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 f86c8f24-271a-4a09-a1ba-8e848749dcc7
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate
SMILES (Canonical) CC1=CC(=C2C(=C1)OC3(C4(CC(C5(C36C(=CC5(C4)C)C7=CC(C8C(C7OO6)(O8)CC=C(C)C)O)Cl)OC)C(=O)OC)OC2=O)O
SMILES (Isomeric) CC1=CC(=C2C(=C1)OC3(C4(CC(C5(C36C(=CC5(C4)C)C7=CC(C8C(C7OO6)(O8)CC=C(C)C)O)Cl)OC)C(=O)OC)OC2=O)O
InChI InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3
InChI Key HKLJTOFDHIFETB-UHFFFAOYSA-N
Popularity 0 references 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) 143.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 - 0.8052 80.52%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6282 62.82%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.8760 87.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9633 96.33%
P-glycoprotein inhibitior + 0.8024 80.24%
P-glycoprotein substrate + 0.7137 71.37%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 0.5937 59.37%
CYP2D6 substrate - 0.8489 84.89%
CYP3A4 inhibition - 0.7459 74.59%
CYP2C9 inhibition - 0.6762 67.62%
CYP2C19 inhibition - 0.6289 62.89%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.7038 70.38%
CYP2C8 inhibition + 0.7894 78.94%
CYP inhibitory promiscuity - 0.5898 58.98%
UGT catelyzed - 0.9000 90.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.4468 44.68%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7136 71.36%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5066 50.66%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5416 54.16%
skin sensitisation - 0.8049 80.49%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7047 70.47%
Acute Oral Toxicity (c) III 0.3769 37.69%
Estrogen receptor binding + 0.7819 78.19%
Androgen receptor binding + 0.7818 78.18%
Thyroid receptor binding + 0.6149 61.49%
Glucocorticoid receptor binding + 0.7401 74.01%
Aromatase binding + 0.7072 70.72%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.6534 65.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.95% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.60% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.97% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.64% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.05% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.35% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.04% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.80% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.87% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.73% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.40% 90.00%
CHEMBL240 Q12809 HERG 84.98% 89.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.34% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.21% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.19% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.68% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.58% 97.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.52% 85.30%
CHEMBL5028 O14672 ADAM10 82.15% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.38% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.37% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.77% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.74% 95.89%

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 75090743
LOTUS LTS0002432
wikiData Q104167946