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Jacarelhyperol B

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 af1536b8-c4ea-40c7-a4f8-7c8ca1aee944
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 10-[[(1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]-6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
SMILES (Canonical) CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)OC5C(OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=CC=C8)O)C(C)(C)O)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O[C@H]5[C@@H](OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=CC=C8)O)C(C)(C)O)O)C
InChI InChI=1S/C36H28O12/c1-35(2)11-10-14-21(48-35)12-18(38)23-27(41)16-8-9-20(28(42)31(16)47-30(14)23)44-33-25-22(45-34(33)36(3,4)43)13-19(39)24-26(40)15-6-5-7-17(37)29(15)46-32(24)25/h5-13,33-34,37-39,42-43H,1-4H3/t33-,34-/m1/s1
InChI Key PESVSEKBWYZQFT-KKLWWLSJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H28O12
Molecular Weight 652.60 g/mol
Exact Mass 652.15807632 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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CHEBI:66102
Q27134617
10-[[(1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]-6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
rel-10-{[(1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydro-6H-furo[2,3-c]xanthen-1-yl]oxy}-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one
rel-10-{[(1S,2S)-1,2-dihydro-5,10-dihydroxy-2-(1-hydroxy-1-methylethyl)-6-oxo-6H-furo[2,3-c]xanthene-1-yl]oxy}-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one

2D Structure

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2D Structure of Jacarelhyperol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 - 0.8436 84.36%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8186 81.86%
OATP2B1 inhibitior - 0.5619 56.19%
OATP1B1 inhibitior + 0.9032 90.32%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.7898 78.98%
P-glycoprotein substrate + 0.7003 70.03%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 0.6146 61.46%
CYP2D6 substrate - 0.8423 84.23%
CYP3A4 inhibition - 0.6345 63.45%
CYP2C9 inhibition + 0.5694 56.94%
CYP2C19 inhibition + 0.5093 50.93%
CYP2D6 inhibition - 0.7779 77.79%
CYP1A2 inhibition + 0.5827 58.27%
CYP2C8 inhibition + 0.8116 81.16%
CYP inhibitory promiscuity + 0.6856 68.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5455 54.55%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8836 88.36%
Skin irritation - 0.7595 75.95%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6765 67.65%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7554 75.54%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7995 79.95%
Acute Oral Toxicity (c) III 0.6148 61.48%
Estrogen receptor binding + 0.8422 84.22%
Androgen receptor binding + 0.7753 77.53%
Thyroid receptor binding + 0.6525 65.25%
Glucocorticoid receptor binding + 0.8238 82.38%
Aromatase binding + 0.6867 68.67%
PPAR gamma + 0.7417 74.17%
Honey bee toxicity - 0.7395 73.95%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5049 50.49%
Fish aquatic toxicity + 0.9873 98.73%

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 98.80% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.94% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.49% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.44% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.87% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.64% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.81% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.20% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.78% 93.99%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.86% 93.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 88.31% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 87.61% 93.31%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.68% 80.78%
CHEMBL1937 Q92769 Histone deacetylase 2 86.16% 94.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.06% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.01% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.96% 97.33%
CHEMBL2535 P11166 Glucose transporter 84.58% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.14% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.72% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.16% 99.15%

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.
Hypericum japonicum

Cross-Links

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PubChem 10439250
LOTUS LTS0036468
wikiData Q27134617