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CID 9919398

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 6f1eb7dc-c2d5-454c-b639-475fd96bbf9d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 3,12,13,22,26-pentahydroxy-21-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-23,26-29,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16-,17-,18-,20?,22-,23-,26-,27+,28+,29+,36-,37?,42?,43-,44-/m1/s1
InChI Key AUXDHORIJUSTHY-SHXGDCNXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H56O20
Molecular Weight 940.90 g/mol
Exact Mass 940.33649417 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 9919398

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8146 81.46%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7179 71.79%
OATP2B1 inhibitior - 0.7231 72.31%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior - 0.2890 28.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8858 88.58%
P-glycoprotein inhibitior + 0.7390 73.90%
P-glycoprotein substrate + 0.8049 80.49%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate + 0.5344 53.44%
CYP2D6 substrate - 0.8605 86.05%
CYP3A4 inhibition - 0.8506 85.06%
CYP2C9 inhibition - 0.9166 91.66%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.6375 63.75%
CYP2C8 inhibition + 0.7778 77.78%
CYP inhibitory promiscuity - 0.9642 96.42%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6790 67.90%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7284 72.84%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9084 90.84%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9395 93.95%
Acute Oral Toxicity (c) III 0.4970 49.70%
Estrogen receptor binding + 0.8440 84.40%
Androgen receptor binding + 0.6785 67.85%
Thyroid receptor binding + 0.5637 56.37%
Glucocorticoid receptor binding + 0.7659 76.59%
Aromatase binding + 0.6736 67.36%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.6716 67.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9841 98.41%

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 98.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.44% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.81% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.88% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.86% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.75% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.38% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.20% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.26% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.47% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 88.30% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.57% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.47% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 84.14% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.98% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.72% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.56% 93.99%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.41% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.56% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.48% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.62% 97.14%
CHEMBL2535 P11166 Glucose transporter 81.44% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.28% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 9919398
LOTUS LTS0152585
wikiData Q75064089