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Sporuloside

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 5ef63307-ac25-4578-9e21-53c534925cc5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S)-1,5,6,7-tetramethyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H32O6/c1-11-8-15-14(13(3)12(11)2)6-5-7-21(15,4)10-26-20-19(25)18(24)17(23)16(9-22)27-20/h8,16-20,22-25H,5-7,9-10H2,1-4H3/t16-,17-,18+,19-,20+,21-/m1/s1
InChI Key RZUMCDWBHXJPOI-OXZADQLBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O6
Molecular Weight 380.50 g/mol
Exact Mass 380.21988874 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S)-1,5,6,7-tetramethyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((1S)-1,5,6,7-tetramethyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy)oxane-3,4,5-triol
RefChem:185052
SCHEMBL30883357
CHEBI:206595

2D Structure

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2D Structure of Sporuloside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4936 49.36%
Caco-2 - 0.6297 62.97%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7281 72.81%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.8705 87.05%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5383 53.83%
P-glycoprotein inhibitior - 0.8099 80.99%
P-glycoprotein substrate - 0.9022 90.22%
CYP3A4 substrate + 0.5791 57.91%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.7878 78.78%
CYP3A4 inhibition - 0.9068 90.68%
CYP2C9 inhibition - 0.8713 87.13%
CYP2C19 inhibition - 0.8099 80.99%
CYP2D6 inhibition - 0.9575 95.75%
CYP1A2 inhibition - 0.7268 72.68%
CYP2C8 inhibition - 0.7053 70.53%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7159 71.59%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9722 97.22%
Skin irritation - 0.7808 78.08%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6220 62.20%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9398 93.98%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9160 91.60%
Acute Oral Toxicity (c) III 0.5127 51.27%
Estrogen receptor binding + 0.5976 59.76%
Androgen receptor binding + 0.6150 61.50%
Thyroid receptor binding + 0.6507 65.07%
Glucocorticoid receptor binding + 0.5480 54.80%
Aromatase binding + 0.6127 61.27%
PPAR gamma + 0.5947 59.47%
Honey bee toxicity - 0.8318 83.18%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9295 92.95%

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 99.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.04% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.06% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.77% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.55% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.35% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.21% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.16% 94.73%
CHEMBL233 P35372 Mu opioid receptor 81.66% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.66% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 80.54% 99.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.31% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 146682706
LOTUS LTS0248580
wikiData Q105248617