3,4,7,9,12-Pentahydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

Details

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Internal ID b9053ba3-7874-44bb-af8f-8fcb615bfe8c
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 3,4,7,9,12-pentahydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILES (Canonical) CC1(C(C(C2=C(O1)C(=C3C(=C2)C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)C
SMILES (Isomeric) CC1(C(C(C2=C(O1)C(=C3C(=C2)C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)C
InChI InChI=1S/C18H16O8/c1-18(2)17(24)13(22)8-5-7-12(21)11-9(20)3-6(19)4-10(11)25-15(7)14(23)16(8)26-18/h3-5,13,17,19-20,22-24H,1-2H3
InChI Key NOCZTTVABCCMNJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H16O8
Molecular Weight 360.30 g/mol
Exact Mass 360.08451746 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,7,9,12-Pentahydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9031 90.31%
Caco-2 - 0.8429 84.29%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7010 70.10%
OATP2B1 inhibitior - 0.5538 55.38%
OATP1B1 inhibitior + 0.8225 82.25%
OATP1B3 inhibitior + 0.9819 98.19%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6639 66.39%
P-glycoprotein inhibitior - 0.7055 70.55%
P-glycoprotein substrate - 0.5665 56.65%
CYP3A4 substrate + 0.6406 64.06%
CYP2C9 substrate - 0.6359 63.59%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.5388 53.88%
CYP2C9 inhibition - 0.8262 82.62%
CYP2C19 inhibition - 0.8285 82.85%
CYP2D6 inhibition - 0.8645 86.45%
CYP1A2 inhibition + 0.7053 70.53%
CYP2C8 inhibition + 0.6365 63.65%
CYP inhibitory promiscuity - 0.7159 71.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6820 68.20%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.5924 59.24%
Skin irritation - 0.6552 65.52%
Skin corrosion - 0.8767 87.67%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6301 63.01%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5593 55.93%
skin sensitisation - 0.7424 74.24%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4519 45.19%
Acute Oral Toxicity (c) III 0.7093 70.93%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.6446 64.46%
Thyroid receptor binding + 0.6061 60.61%
Glucocorticoid receptor binding + 0.8746 87.46%
Aromatase binding + 0.7968 79.68%
PPAR gamma + 0.8037 80.37%
Honey bee toxicity - 0.7223 72.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9226 92.26%

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 99.48% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.16% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.18% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.15% 96.12%
CHEMBL1951 P21397 Monoamine oxidase A 86.84% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 81.90% 94.73%
CHEMBL3194 P02766 Transthyretin 81.53% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.46% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.15% 94.00%

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.
Garcinia lateriflora

Cross-Links

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PubChem 75236797
LOTUS LTS0093967
wikiData Q105182489