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Caryocaroside II-10

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 2b979b09-1bb0-4621-8c5b-a76837d2c942
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C49H78O20/c1-44(2)14-16-49(43(62)69-41-34(58)32(56)30(54)25(20-51)65-41)17-15-47(5)22(23(49)18-44)8-9-27-45(3)12-11-28(46(4,21-52)26(45)10-13-48(27,47)6)66-42-36(60)37(35(59)38(68-42)39(61)63-7)67-40-33(57)31(55)29(53)24(19-50)64-40/h8,23-38,40-42,50-60H,9-21H2,1-7H3/t23-,24+,25+,26+,27+,28-,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,40-,41-,42+,45-,46-,47+,48+,49-/m0/s1
InChI Key DHMZTCQZTJZCMG-GJQRIICQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O20
Molecular Weight 987.10 g/mol
Exact Mass 986.50864487 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.71
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Caryocaroside II-10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7095 70.95%
Caco-2 - 0.8841 88.41%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior - 0.3603 36.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8755 87.55%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate - 0.6680 66.80%
CYP3A4 substrate + 0.7311 73.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.7256 72.56%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.6660 66.60%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7405 74.05%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.5581 55.81%
Acute Oral Toxicity (c) III 0.7305 73.05%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding - 0.5260 52.60%
Glucocorticoid receptor binding + 0.7743 77.43%
Aromatase binding + 0.6255 62.55%
PPAR gamma + 0.8095 80.95%
Honey bee toxicity - 0.6919 69.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9479 94.79%

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 98.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.92% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.48% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.54% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.80% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.48% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.65% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.09% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.72% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.61% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.58% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.04% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.96% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.14% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 80.79% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%

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.
Caryocar glabrum

Cross-Links

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PubChem 102176286
LOTUS LTS0043538
wikiData Q104980402