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Acremonidin 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 cd948575-f782-4145-afe7-293ef2e6a689
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name methyl 3,6-dihydroxy-2-[(1S,2S,10S,12S)-2,7,10,14,16-pentahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]benzoate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3(C(=O)C4C=CC3(C2O)CC5=CC(=C(C(=C45)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)[C@]3(C(=O)[C@H]4C=C[C@]3([C@H]2O)CC5=CC(=C(C(=C45)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)O
InChI InChI=1S/C31H24O12/c1-11-7-14-20(17(34)8-11)28(40)31(42)27(39)13-5-6-30(31,26(14)38)10-12-9-18(35)23(24(36)19(12)13)25(37)21-15(32)3-4-16(33)22(21)29(41)43-2/h3-9,13,26,32-36,38,42H,10H2,1-2H3/t13-,26-,30+,31-/m0/s1
InChI Key GPEFFGLQWABASJ-SURSFUABSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H24O12
Molecular Weight 588.50 g/mol
Exact Mass 588.12677620 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 3

Synonyms

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methyl 3,6-dihydroxy-2-[(1S,2S,10S,12S)-2,7,10,14,16-pentahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]benzoate
methyl 3,6-dihydroxy-2-((1S,2S,10S,12S)-2,7,10,14,16-pentahydroxy-5-methyl-9,11-dioxopentacyclo(10.7.2.01,10.03,8.013,18)henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl)benzoate
RefChem:109360
CHEBI:199200

2D Structure

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2D Structure of Acremonidin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9509 95.09%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5730 57.30%
OATP2B1 inhibitior - 0.7080 70.80%
OATP1B1 inhibitior + 0.8397 83.97%
OATP1B3 inhibitior + 0.9095 90.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8338 83.38%
BSEP inhibitior + 0.9749 97.49%
P-glycoprotein inhibitior + 0.6446 64.46%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.6607 66.07%
CYP2C9 inhibition - 0.7788 77.88%
CYP2C19 inhibition - 0.8245 82.45%
CYP2D6 inhibition - 0.8611 86.11%
CYP1A2 inhibition - 0.7047 70.47%
CYP2C8 inhibition + 0.7235 72.35%
CYP inhibitory promiscuity - 0.8013 80.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9318 93.18%
Carcinogenicity (trinary) Non-required 0.5560 55.60%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8888 88.88%
Skin irritation - 0.6701 67.01%
Skin corrosion - 0.8871 88.71%
Ames mutagenesis + 0.5377 53.77%
Human Ether-a-go-go-Related Gene inhibition + 0.8171 81.71%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8335 83.35%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5092 50.92%
Acute Oral Toxicity (c) III 0.4170 41.70%
Estrogen receptor binding + 0.7786 77.86%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.7652 76.52%
Aromatase binding - 0.5103 51.03%
PPAR gamma + 0.6547 65.47%
Honey bee toxicity - 0.8199 81.99%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9943 99.43%

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 99.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.68% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 95.51% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.46% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.38% 91.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.83% 85.14%
CHEMBL240 Q12809 HERG 90.01% 89.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.80% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.82% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.74% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.73% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.02% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.53% 91.07%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.79% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.21% 90.71%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 86.12% 95.70%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.56% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 84.78% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.43% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.30% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.32% 93.65%
CHEMBL4208 P20618 Proteasome component C5 80.21% 90.00%

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 132839268
LOTUS LTS0154236
wikiData Q75064800