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Haploside C

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 f3f4ee36-b313-4c88-afdb-e17fc519a5ac
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)OC)O)OC)COC(=O)C)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(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)OC)O)OC)COC(=O)C)O)O)O)O)O
InChI InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3/t10-,17+,19-,20+,22+,23-,25+,29+,30-,31+/m0/s1
InChI Key JGGRFKDDIGORCC-LHYXFQTCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O18
Molecular Weight 696.60 g/mol
Exact Mass 696.19016430 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.80
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
108279-04-5
CHEBI:168541
LMPK12113216
AKOS040736364
Haploside C, >=95% (LC/MS-UV)

2D Structure

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2D Structure of Haploside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5688 56.88%
Caco-2 - 0.8930 89.30%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5935 59.35%
OATP2B1 inhibitior - 0.5685 56.85%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior + 0.9157 91.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6665 66.65%
P-glycoprotein inhibitior - 0.4620 46.20%
P-glycoprotein substrate + 0.5981 59.81%
CYP3A4 substrate + 0.6737 67.37%
CYP2C9 substrate - 0.8277 82.77%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.9556 95.56%
CYP2C9 inhibition - 0.9475 94.75%
CYP2C19 inhibition - 0.9606 96.06%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.9298 92.98%
CYP2C8 inhibition + 0.7846 78.46%
CYP inhibitory promiscuity - 0.8665 86.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7253 72.53%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.8397 83.97%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6597 65.97%
Micronuclear + 0.5992 59.92%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9411 94.11%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9587 95.87%
Acute Oral Toxicity (c) III 0.6715 67.15%
Estrogen receptor binding + 0.8498 84.98%
Androgen receptor binding + 0.5278 52.78%
Thyroid receptor binding + 0.5354 53.54%
Glucocorticoid receptor binding + 0.7176 71.76%
Aromatase binding + 0.6423 64.23%
PPAR gamma + 0.7421 74.21%
Honey bee toxicity - 0.7409 74.09%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9402 94.02%

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 99.79% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.02% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.94% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.73% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.74% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.41% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.16% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.86% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.57% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 87.76% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.58% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.94% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.33% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.26% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.73% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.63% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.26% 96.90%

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.
Haplophyllum acutifolium

Cross-Links

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PubChem 44260015
LOTUS LTS0036100
wikiData Q76546382