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Pneumatopterin 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 46c7a07c-32d4-46ef-bb64-7b67cd4b785c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name (2S,4S,5S)-2-[[(2S,4R)-4-hydroxy-6-(hydroxymethyl)-8-methyl-2-phenyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1=C2C(=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(C(C(O4)CO)O)O)O)C(CC(O2)C5=CC=CC=C5)O
SMILES (Isomeric) CC1=C2C(=C(C(=C1O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)CO)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)[C@@H](C[C@H](O2)C5=CC=CC=C5)O
InChI InChI=1S/C29H38O15/c1-11-25(43-28-23(38)21(36)19(34)16(9-31)41-28)13(8-30)27(44-29-24(39)22(37)20(35)17(10-32)42-29)18-14(33)7-15(40-26(11)18)12-5-3-2-4-6-12/h2-6,14-17,19-24,28-39H,7-10H2,1H3/t14-,15+,16?,17?,19-,20-,21+,22+,23?,24?,28+,29+/m1/s1
InChI Key ADJGLONWRMEELF-YCZNUOTMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O15
Molecular Weight 626.60 g/mol
Exact Mass 626.22107050 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -2.60
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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CHEBI:184667
LMPK12020157
(2S,4S,5S)-2-[[(2S,4R)-4-hydroxy-6-(hydroxymethyl)-8-methyl-2-phenyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Pneumatopterin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5952 59.52%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5422 54.22%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.9522 95.22%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7605 76.05%
P-glycoprotein inhibitior - 0.5720 57.20%
P-glycoprotein substrate - 0.8019 80.19%
CYP3A4 substrate + 0.5912 59.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7567 75.67%
CYP3A4 inhibition - 0.9534 95.34%
CYP2C9 inhibition - 0.9303 93.03%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.8834 88.34%
CYP2C8 inhibition + 0.5340 53.40%
CYP inhibitory promiscuity - 0.8017 80.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6232 62.32%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9368 93.68%
Skin irritation - 0.8259 82.59%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis + 0.5393 53.93%
Human Ether-a-go-go-Related Gene inhibition + 0.8907 89.07%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9117 91.17%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8410 84.10%
Acute Oral Toxicity (c) III 0.6313 63.13%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.6044 60.44%
Thyroid receptor binding + 0.5322 53.22%
Glucocorticoid receptor binding + 0.5476 54.76%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.6766 67.66%
Honey bee toxicity - 0.8601 86.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6757 67.57%

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 94.24% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.28% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.77% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.12% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.63% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.59% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 81.21% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.52% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.06% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44257132
LOTUS LTS0001753
wikiData Q104909616