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CP 96797

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 3654265a-bfe4-4082-85f4-e13bff716598
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 2-hydroxy-2-[2-hydroxy-6-[[2-[5-[5-[6-hydroxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H80O17/c1-23-22-43(7,64-47(23)25(3)34(54-11)20-29(61-47)21-36-44(8,56-13)41(55-12)27(5)46(52,62-36)40(48)42(49)50)35-18-16-32(59-35)31-14-15-33(58-31)39-24(2)38(26(4)45(9,51)63-39)60-37-19-17-30(53-10)28(6)57-37/h23-41,48,51-52H,14-22H2,1-13H3,(H,49,50)
InChI Key KNXGMMLRLWUMGS-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H80O17
Molecular Weight 917.10 g/mol
Exact Mass 916.53955108 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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144425-71-8
CP-96,797
CP-96797
RefChem:128310
2-hydroxy-2-[2-hydroxy-6-[[2-[5-[5-[6-hydroxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
SCHEMBL31704104

2D Structure

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2D Structure of CP 96797

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4642 46.42%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7498 74.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.8934 89.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7735 77.35%
P-glycoprotein inhibitior + 0.7607 76.07%
P-glycoprotein substrate + 0.7403 74.03%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition - 0.8964 89.64%
CYP2C9 inhibition - 0.8746 87.46%
CYP2C19 inhibition - 0.8843 88.43%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.9236 92.36%
CYP2C8 inhibition + 0.7628 76.28%
CYP inhibitory promiscuity - 0.9174 91.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.6402 64.02%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8013 80.13%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5949 59.49%
skin sensitisation - 0.9046 90.46%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6410 64.10%
Acute Oral Toxicity (c) I 0.6293 62.93%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.7538 75.38%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8144 81.44%
Aromatase binding + 0.6610 66.10%
PPAR gamma + 0.8144 81.44%
Honey bee toxicity - 0.6481 64.81%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8956 89.56%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.41% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.26% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.14% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.14% 97.14%
CHEMBL206 P03372 Estrogen receptor alpha 93.48% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.28% 86.33%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 92.07% 95.71%
CHEMBL4302 P08183 P-glycoprotein 1 92.06% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.58% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 89.33% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.90% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.18% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.38% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.91% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 84.55% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.72% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.44% 92.62%
CHEMBL2581 P07339 Cathepsin D 83.24% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.19% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.69% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.47% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.85% 89.50%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.78% 87.16%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.32% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.16% 96.61%

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 197509
LOTUS LTS0054819
wikiData Q105143653