Rehmaglutin A

Details

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Internal ID 1598c00f-604e-4dc5-a56c-bae81e61409c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name (1R,4S,5R,6S,7R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
SMILES (Canonical) C1COC2C3C1C(C(C3(CO2)O)O)O
SMILES (Isomeric) C1CO[C@H]2[C@H]3[C@@H]1[C@@H]([C@H]([C@]3(CO2)O)O)O
InChI InChI=1S/C9H14O5/c10-6-4-1-2-13-8-5(4)9(12,3-14-8)7(6)11/h4-8,10-12H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
InChI Key QMQZZRSFTSGWJA-FJYMVOSHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C9H14O5
Molecular Weight 202.20 g/mol
Exact Mass 202.08412354 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.54
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEMBL2332356
BDBM50429449
103744-82-7

2D Structure

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2D Structure of Rehmaglutin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6212 62.12%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6396 63.96%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.9505 95.05%
OATP1B3 inhibitior + 0.9536 95.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9410 94.10%
P-glycoprotein inhibitior - 0.9713 97.13%
P-glycoprotein substrate - 0.9096 90.96%
CYP3A4 substrate - 0.5334 53.34%
CYP2C9 substrate - 0.8003 80.03%
CYP2D6 substrate - 0.7702 77.02%
CYP3A4 inhibition - 0.9889 98.89%
CYP2C9 inhibition - 0.9543 95.43%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.9330 93.30%
CYP2C8 inhibition - 0.8329 83.29%
CYP inhibitory promiscuity - 0.9912 99.12%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5470 54.70%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8586 85.86%
Skin irritation - 0.8103 81.03%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6289 62.89%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.8801 88.01%
skin sensitisation - 0.9165 91.65%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.4776 47.76%
Acute Oral Toxicity (c) IV 0.4011 40.11%
Estrogen receptor binding - 0.7848 78.48%
Androgen receptor binding - 0.6425 64.25%
Thyroid receptor binding - 0.6455 64.55%
Glucocorticoid receptor binding - 0.6979 69.79%
Aromatase binding - 0.8413 84.13%
PPAR gamma - 0.6687 66.87%
Honey bee toxicity - 0.8260 82.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.8855 88.55%

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 94.75% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.73% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 91.42% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.19% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.26% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.96% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 80.92% 90.17%

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.
Neopicrorhiza scrophulariiflora
Rehmannia glutinosa

Cross-Links

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PubChem 5320903
NPASS NPC248427
LOTUS LTS0217778
wikiData Q104394980