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Hypoloside 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 a57b792e-c2e7-4f52-be1d-702cb05d40b8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=C(C=C5)O)O)OC(=O)C
SMILES (Isomeric) CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C
InChI InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1
InChI Key DVWGIWHUFAGTJO-YBOHLSKRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O11
Molecular Weight 600.70 g/mol
Exact Mass 600.25706209 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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125761-28-6
HYPOLOSIDEC
CCRIS 3538
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(E)))-
C32-H40-O11
DTXSID201030551
LS-123658

2D Structure

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2D Structure of Hypoloside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9666 96.66%
Caco-2 - 0.8384 83.84%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7705 77.05%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior + 0.7963 79.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.8216 82.16%
P-glycoprotein inhibitior + 0.7111 71.11%
P-glycoprotein substrate - 0.5214 52.14%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.7397 73.97%
CYP2C9 inhibition + 0.5384 53.84%
CYP2C19 inhibition - 0.6702 67.02%
CYP2D6 inhibition - 0.8974 89.74%
CYP1A2 inhibition + 0.5966 59.66%
CYP2C8 inhibition + 0.6896 68.96%
CYP inhibitory promiscuity - 0.5182 51.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6111 61.11%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.6935 69.35%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis + 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3686 36.86%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.8248 82.48%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5786 57.86%
Acute Oral Toxicity (c) III 0.4432 44.32%
Estrogen receptor binding + 0.7562 75.62%
Androgen receptor binding + 0.7759 77.59%
Thyroid receptor binding + 0.5798 57.98%
Glucocorticoid receptor binding + 0.7218 72.18%
Aromatase binding + 0.6899 68.99%
PPAR gamma + 0.7150 71.50%
Honey bee toxicity - 0.7398 73.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9830 98.30%

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 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.49% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.44% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.14% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.65% 94.45%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 91.41% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.64% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.29% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 87.52% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 87.33% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.88% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.75% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.61% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.33% 89.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.19% 97.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.57% 91.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.59% 90.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.24% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.92% 93.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.55% 91.07%
CHEMBL4208 P20618 Proteasome component C5 80.06% 90.00%

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.
Dennstaedtia hirsuta
Hypolepis punctata

Cross-Links

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PubChem 6440016
NPASS NPC77128
LOTUS LTS0030817
wikiData Q105151901