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(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 67308118-4179-4995-9c2d-d4f91dfa80fc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/t22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32+,34+,35-,39+,40-,41-,42+/m1/s1
InChI Key YLACYPLYIMKUHI-OUJLLQOESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O13
Molecular Weight 779.00 g/mol
Exact Mass 778.45034216 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8713 87.13%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8460 84.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6896 68.96%
OATP1B3 inhibitior + 0.8647 86.47%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6266 62.66%
P-glycoprotein inhibitior + 0.7753 77.53%
P-glycoprotein substrate - 0.6331 63.31%
CYP3A4 substrate + 0.7297 72.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.8562 85.62%
CYP2C9 inhibition - 0.8614 86.14%
CYP2C19 inhibition - 0.9174 91.74%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.8804 88.04%
CYP2C8 inhibition + 0.7066 70.66%
CYP inhibitory promiscuity - 0.9783 97.83%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.5826 58.26%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4375 43.75%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8698 86.98%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7007 70.07%
Acute Oral Toxicity (c) III 0.5635 56.35%
Estrogen receptor binding + 0.7483 74.83%
Androgen receptor binding + 0.7228 72.28%
Thyroid receptor binding - 0.6363 63.63%
Glucocorticoid receptor binding + 0.7337 73.37%
Aromatase binding + 0.6712 67.12%
PPAR gamma + 0.7569 75.69%
Honey bee toxicity - 0.7074 70.74%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9632 96.32%

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 97.36% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.02% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.04% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.16% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.70% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.14% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.32% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.06% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.93% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.65% 94.33%
CHEMBL5028 O14672 ADAM10 83.05% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.83% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.22% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.14% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.13% 99.23%

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.
Momordica cochinchinensis

Cross-Links

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PubChem 162892523
LOTUS LTS0026964
wikiData Q105350003