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Subulatin

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 fa61a5cb-43c9-4d4f-bd21-fde6277ca9c7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2R,3R,4R)-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES (Canonical) C1=CC(=C(C=C1C=CC(=O)OC2C(C=C(OC2C(CO)O)C(=O)O)OC(=O)C=CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@@H](C=C(O[C@@H]2C(CO)O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI InChI=1S/C32H34O18/c33-12-19(38)29-30(50-25(40)8-4-14-1-5-16(35)17(36)9-14)21(11-22(47-29)31(44)45)46-24(39)7-3-15-2-6-20(18(37)10-15)48-32-28(43)27(42)26(41)23(13-34)49-32/h1-11,19,21,23,26-30,32-38,41-43H,12-13H2,(H,44,45)/b7-3+,8-4+/t19?,21-,23-,26-,27+,28-,29-,30-,32-/m1/s1
InChI Key LMMUFUFTSHITNC-YJGIVPHDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H34O18
Molecular Weight 706.60 g/mol
Exact Mass 706.17451423 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.75
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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CHEBI:66533
Q27135142
(2R,3R,4R)-2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
2,6-anhydro-3-deoxy-6-(1,2-dihydroxyethyl)-5-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]prop-2-enoyl}-L-erythro-hex-2-enonic acid

2D Structure

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2D Structure of Subulatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7394 73.94%
Caco-2 - 0.8942 89.42%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5171 51.71%
OATP2B1 inhibitior - 0.7074 70.74%
OATP1B1 inhibitior + 0.8887 88.87%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7711 77.11%
P-glycoprotein inhibitior + 0.7018 70.18%
P-glycoprotein substrate - 0.6504 65.04%
CYP3A4 substrate + 0.6264 62.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.8776 87.76%
CYP2C9 inhibition - 0.8911 89.11%
CYP2C19 inhibition - 0.8981 89.81%
CYP2D6 inhibition - 0.9026 90.26%
CYP1A2 inhibition - 0.9291 92.91%
CYP2C8 inhibition + 0.6718 67.18%
CYP inhibitory promiscuity - 0.8932 89.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7246 72.46%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.8451 84.51%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.6523 65.23%
Human Ether-a-go-go-Related Gene inhibition + 0.7272 72.72%
Micronuclear + 0.5133 51.33%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.7989 79.89%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9049 90.49%
Acute Oral Toxicity (c) III 0.5884 58.84%
Estrogen receptor binding + 0.7095 70.95%
Androgen receptor binding + 0.6124 61.24%
Thyroid receptor binding + 0.5591 55.91%
Glucocorticoid receptor binding + 0.5626 56.26%
Aromatase binding - 0.5278 52.78%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.6954 69.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8907 89.07%

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 98.85% 91.11%
CHEMBL3194 P02766 Transthyretin 96.75% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.22% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.81% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.10% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.01% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.16% 99.15%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.87% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.93% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.57% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 86.02% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.39% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.00% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.42% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.81% 86.92%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.76% 97.21%
CHEMBL4208 P20618 Proteasome component C5 80.97% 90.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.71% 82.50%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.29% 97.53%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.11% 93.56%

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.
Liochlaena subulata

Cross-Links

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PubChem 9853163
LOTUS LTS0232819
wikiData Q27135142