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[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate

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 d6c4e630-4719-4e30-8ff4-1b7dc131fd23
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H70O11/c1-12-24(3)37(51)55-35-36(56-38(52)25(4)13-2)45(23-53-39-34(50)33(49)28(22-46)54-39)27(20-40(35,5)6)26-14-15-30-42(9)18-17-31(47)41(7,8)29(42)16-19-43(30,10)44(26,11)21-32(45)48/h12-14,27-36,39,46-50H,15-23H2,1-11H3/b24-12+,25-13+/t27-,28+,29-,30+,31-,32+,33-,34-,35-,36-,39+,42-,43+,44+,45-/m0/s1
InChI Key ADWNZQSKPRAHTJ-GTYDKLBASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70O11
Molecular Weight 787.00 g/mol
Exact Mass 786.49181304 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.55
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9262 92.62%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8625 86.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8152 81.52%
OATP1B3 inhibitior + 0.8563 85.63%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7856 78.56%
P-glycoprotein substrate - 0.6654 66.54%
CYP3A4 substrate + 0.7217 72.17%
CYP2C9 substrate - 0.8033 80.33%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.7578 75.78%
CYP2C9 inhibition - 0.7282 72.82%
CYP2C19 inhibition - 0.8779 87.79%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.8659 86.59%
CYP2C8 inhibition + 0.6307 63.07%
CYP inhibitory promiscuity - 0.9140 91.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5316 53.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9115 91.15%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7078 70.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7022 70.22%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7223 72.23%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5664 56.64%
Acute Oral Toxicity (c) III 0.6970 69.70%
Estrogen receptor binding + 0.7373 73.73%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.5198 51.98%
Glucocorticoid receptor binding + 0.7916 79.16%
Aromatase binding + 0.6747 67.47%
PPAR gamma + 0.7883 78.83%
Honey bee toxicity - 0.7125 71.25%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9848 98.48%

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 99.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.76% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.35% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.22% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.44% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.26% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.92% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.14% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.83% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.48% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.75% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.38% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.74% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.46% 89.34%
CHEMBL5028 O14672 ADAM10 82.15% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 80.83% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.07% 91.24%

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.
Planchonia careya

Cross-Links

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PubChem 162911037
LOTUS LTS0010914
wikiData Q104909855