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Renealtin A

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 f2eb5cd7-8e44-4bdd-ad26-45dd1af6bba9
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 2-[(2R,4R,5R)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILES (Canonical) COC1=C(C=CC(=C1)CC2C(CC(O2)CC(=O)C3=CC(=C(C=C3)O)OC)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C[C@@H]2[C@@H](C[C@@H](O2)CC(=O)C3=CC(=C(C=C3)O)OC)O)O
InChI InChI=1S/C21H24O7/c1-26-19-7-12(3-5-15(19)22)8-21-18(25)11-14(28-21)10-17(24)13-4-6-16(23)20(9-13)27-2/h3-7,9,14,18,21-23,25H,8,10-11H2,1-2H3/t14-,18+,21+/m0/s1
InChI Key LAISPMSUAQZCQJ-FIKMYACPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24O7
Molecular Weight 388.40 g/mol
Exact Mass 388.15220310 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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CHEMBL4643143
2-[(2R,4R,5R)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
3,6-anhydro-2,4,7-trideoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-xylo-heptose
D-xylo-heptose, 3,6-anhydro-2,4,7-trideoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-
2-[4-Hydroxy-5-(4-hydroxy-3-methoxy-benzyl)-tetrahydro-furan-2-yl]-1-(4-hydroxy-3-methoxy-phenyl)-ethanone
InChI=1/C21H24O7/c1-26-19-7-12(3-5-15(19)22)8-21-18(25)11-14(28-21)10-17(24)13-4-6-16(23)20(9-13)27-2/h3-7,9,14,18,21-23,25H,8,10-11H2,1-2H3/t14-,18+,21+/m0/s

2D Structure

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2D Structure of Renealtin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9689 96.89%
Caco-2 - 0.5583 55.83%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8710 87.10%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8950 89.50%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8479 84.79%
P-glycoprotein inhibitior - 0.4927 49.27%
P-glycoprotein substrate - 0.6456 64.56%
CYP3A4 substrate + 0.5812 58.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6948 69.48%
CYP3A4 inhibition + 0.5294 52.94%
CYP2C9 inhibition - 0.6653 66.53%
CYP2C19 inhibition + 0.7582 75.82%
CYP2D6 inhibition - 0.7244 72.44%
CYP1A2 inhibition + 0.6855 68.55%
CYP2C8 inhibition + 0.7980 79.80%
CYP inhibitory promiscuity + 0.6587 65.87%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8427 84.27%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8380 83.80%
Micronuclear + 0.5718 57.18%
Hepatotoxicity - 0.6455 64.55%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8092 80.92%
Acute Oral Toxicity (c) III 0.5147 51.47%
Estrogen receptor binding + 0.7471 74.71%
Androgen receptor binding + 0.6191 61.91%
Thyroid receptor binding + 0.6204 62.04%
Glucocorticoid receptor binding + 0.8380 83.80%
Aromatase binding + 0.5925 59.25%
PPAR gamma + 0.6009 60.09%
Honey bee toxicity - 0.8905 89.05%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6215 62.15%
Fish aquatic toxicity + 0.9612 96.12%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL4208 P20618 Proteasome component C5 93.52% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.35% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.38% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.37% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.24% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.91% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.84% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.00% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.37% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.26% 90.24%
CHEMBL2535 P11166 Glucose transporter 84.05% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.86% 97.09%
CHEMBL3194 P02766 Transthyretin 82.62% 90.71%
CHEMBL2581 P07339 Cathepsin D 81.64% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.55% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.23% 97.21%

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.
Renealmia alpinia

Cross-Links

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PubChem 636871
LOTUS LTS0001286
wikiData Q105148668