Mudanpioside H

Details

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Internal ID d84cd08e-6017-47a7-869b-d696008f59c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
SMILES (Canonical) CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O
SMILES (Isomeric) C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O
InChI InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
InChI Key ICDRIPCQQSUIDZ-HRCYFWENSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C30H32O14
Molecular Weight 616.60 g/mol
Exact Mass 616.17920569 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.08
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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231280-71-0
MudanpiosideH
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
Oxybenzoyl-oxypaeoniflorin
CHEMBL2205290
AKOS040760815

2D Structure

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2D Structure of Mudanpioside H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7352 73.52%
Caco-2 - 0.8662 86.62%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6660 66.60%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9486 94.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6899 68.99%
P-glycoprotein inhibitior + 0.6382 63.82%
P-glycoprotein substrate - 0.6459 64.59%
CYP3A4 substrate + 0.6925 69.25%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.8118 81.18%
CYP2C9 inhibition - 0.8869 88.69%
CYP2C19 inhibition - 0.7759 77.59%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition + 0.7318 73.18%
CYP inhibitory promiscuity - 0.9486 94.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5223 52.23%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4675 46.75%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.8322 83.22%
skin sensitisation - 0.8787 87.87%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8826 88.26%
Acute Oral Toxicity (c) III 0.3781 37.81%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.7585 75.85%
Thyroid receptor binding + 0.5836 58.36%
Glucocorticoid receptor binding + 0.6480 64.80%
Aromatase binding + 0.7048 70.48%
PPAR gamma + 0.7295 72.95%
Honey bee toxicity - 0.8136 81.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9914 99.14%

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 96.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.84% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.82% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 91.56% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.37% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.62% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.07% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.99% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.17% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.86% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.71% 85.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.57% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.33% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.20% 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.
Paeonia suffruticosa

Cross-Links

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PubChem 71457654
NPASS NPC88176
LOTUS LTS0084948
wikiData Q104400911