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11-oxo-colossolactone E

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 05561889-3cc6-4be4-9c13-aacf1b086ff3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(9R,13R,14R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,19-dioxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CC(C3(C2(CC(=O)C4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C)OC(=O)C
SMILES (Isomeric) CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2C[C@H]([C@@]3([C@@]2(CC(=O)C4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C)OC(=O)C
InChI InChI=1S/C32H40O7/c1-17-8-12-26(38-29(17)36)18(2)24-15-27(37-19(3)33)32(7)23-11-10-22-20(9-13-28(35)39-30(22,4)5)14-21(23)25(34)16-31(24,32)6/h8-9,13-14,18,22,24,26-27H,10-12,15-16H2,1-7H3/t18-,22+,24+,26-,27+,31+,32+/m0/s1
InChI Key TZHAAOYLSLYQNM-DPXOVKFTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H40O7
Molecular Weight 536.70 g/mol
Exact Mass 536.27740361 g/mol
Topological Polar Surface Area (TPSA) 96.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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CHEMBL4579546

2D Structure

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2D Structure of 11-oxo-colossolactone E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.6943 69.43%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8103 81.03%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.7950 79.50%
OATP1B3 inhibitior + 0.8634 86.34%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9607 96.07%
P-glycoprotein inhibitior + 0.8991 89.91%
P-glycoprotein substrate + 0.5473 54.73%
CYP3A4 substrate + 0.7182 71.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9138 91.38%
CYP3A4 inhibition - 0.7913 79.13%
CYP2C9 inhibition - 0.8467 84.67%
CYP2C19 inhibition - 0.8993 89.93%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8073 80.73%
CYP2C8 inhibition + 0.6195 61.95%
CYP inhibitory promiscuity - 0.8968 89.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6470 64.70%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.5372 53.72%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7143 71.43%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5324 53.24%
skin sensitisation - 0.7108 71.08%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6614 66.14%
Acute Oral Toxicity (c) III 0.6339 63.39%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.6967 69.67%
Thyroid receptor binding + 0.6145 61.45%
Glucocorticoid receptor binding + 0.8654 86.54%
Aromatase binding + 0.7702 77.02%
PPAR gamma + 0.7475 74.75%
Honey bee toxicity - 0.7181 71.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9950 99.50%

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 97.41% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.18% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.76% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.86% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.01% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.66% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.31% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.00% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.47% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 88.24% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.17% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.37% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 87.06% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.24% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.17% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.65% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.79% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.60% 93.04%
CHEMBL5028 O14672 ADAM10 83.46% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.46% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.46% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.88% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.17% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.85% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.67% 94.00%

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 145720861
LOTUS LTS0262508
wikiData Q105268146