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Acremoxanthone F

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 f46ea839-484b-4123-9160-ba0a7121a2e3
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name methyl (1S,17S,19S,27S)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3(C(=O)C4C=CC3(C2O)CC5=CC6=C(C(=C45)O)C(=O)C7=C(O6)C=CC(=C7C(=O)OC)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=CC6=C(C(=C45)O)C(=O)C7=C(O6)C=CC(=C7C(=O)OC)O)O
InChI InChI=1S/C31H22O11/c1-11-7-14-20(16(33)8-11)28(38)31(40)27(37)13-5-6-30(31,26(14)36)10-12-9-18-23(24(34)19(12)13)25(35)22-17(42-18)4-3-15(32)21(22)29(39)41-2/h3-9,13,26,32-34,36,40H,10H2,1-2H3/t13-,26-,30+,31-/m0/s1
InChI Key YUKMTTAMSPAAHZ-SURSFUABSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H22O11
Molecular Weight 570.50 g/mol
Exact Mass 570.11621151 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 11
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 Acremoxanthone F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8293 82.93%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Nucleus 0.4224 42.24%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9630 96.30%
P-glycoprotein inhibitior + 0.6386 63.86%
P-glycoprotein substrate + 0.5738 57.38%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 0.5777 57.77%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.5918 59.18%
CYP2C9 inhibition - 0.8321 83.21%
CYP2C19 inhibition - 0.7277 72.77%
CYP2D6 inhibition - 0.8417 84.17%
CYP1A2 inhibition - 0.7552 75.52%
CYP2C8 inhibition + 0.7761 77.61%
CYP inhibitory promiscuity - 0.7443 74.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5421 54.21%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8941 89.41%
Skin irritation - 0.7147 71.47%
Skin corrosion - 0.9070 90.70%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8839 88.39%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8678 86.78%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6717 67.17%
Acute Oral Toxicity (c) III 0.3384 33.84%
Estrogen receptor binding + 0.8090 80.90%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.5736 57.36%
Glucocorticoid receptor binding + 0.7934 79.34%
Aromatase binding + 0.5382 53.82%
PPAR gamma + 0.6699 66.99%
Honey bee toxicity - 0.7568 75.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9758 97.58%

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 99.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.70% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.79% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.53% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.62% 99.23%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.30% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.31% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.92% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.60% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.04% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.26% 90.71%
CHEMBL4530 P00488 Coagulation factor XIII 85.81% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.73% 93.65%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.92% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.86% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.28% 94.42%
CHEMBL340 P08684 Cytochrome P450 3A4 82.45% 91.19%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 82.10% 95.70%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.93% 93.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.71% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.48% 93.04%
CHEMBL5028 O14672 ADAM10 81.13% 97.50%
CHEMBL4040 P28482 MAP kinase ERK2 81.09% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.90% 96.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.72% 96.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.59% 99.15%

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 132839270
LOTUS LTS0044835
wikiData Q77504805