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Gelomuloside 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 f962dfb7-3a17-40e9-b73a-fecdc22775b1
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
InChI InChI=1S/C29H34O15/c1-11-20(32)23(35)25(37)28(40-11)44-27-24(36)21(33)18(10-30)42-29(27)43-26-17(39-3)9-16-19(22(26)34)14(31)8-15(41-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-25,27-30,32-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,27+,28-,29-/m0/s1
InChI Key HFNIATQIKQCDMZ-VHVDPMTKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O15
Molecular Weight 622.60 g/mol
Exact Mass 622.18977037 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.79
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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149998-38-9
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
GelomulosideA
AKOS032962641
6-[(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-4',7-dimethoxyflavone

2D Structure

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2D Structure of Gelomuloside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5088 50.88%
Caco-2 - 0.8737 87.37%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6030 60.30%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.7274 72.74%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8033 80.33%
P-glycoprotein inhibitior - 0.5707 57.07%
P-glycoprotein substrate + 0.5465 54.65%
CYP3A4 substrate + 0.6601 66.01%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9371 93.71%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9438 94.38%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9134 91.34%
CYP2C8 inhibition + 0.7078 70.78%
CYP inhibitory promiscuity - 0.7474 74.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7050 70.50%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9303 93.03%
Skin irritation - 0.8406 84.06%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.5464 54.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6457 64.57%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9409 94.09%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9723 97.23%
Acute Oral Toxicity (c) III 0.6685 66.85%
Estrogen receptor binding + 0.8445 84.45%
Androgen receptor binding + 0.6837 68.37%
Thyroid receptor binding + 0.5699 56.99%
Glucocorticoid receptor binding + 0.6999 69.99%
Aromatase binding + 0.5907 59.07%
PPAR gamma + 0.7564 75.64%
Honey bee toxicity - 0.7018 70.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7605 76.05%

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 99.70% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.85% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.41% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.26% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.59% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.48% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.58% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.45% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.40% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.27% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.17% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.44% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.38% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 90.08% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.82% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.29% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.22% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.99% 96.00%
CHEMBL220 P22303 Acetylcholinesterase 84.00% 94.45%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.14% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.55% 90.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.03% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.69% 95.89%

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.
Strychnos nux-vomica
Suregada multiflora

Cross-Links

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PubChem 10438880
NPASS NPC172131
LOTUS LTS0118946
wikiData Q105027408