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[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-10-hydroxy-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 cca80ebf-058b-4fd7-9551-b90bc9d2dd2c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-10-hydroxy-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/C45H70O10/c1-12-25(3)37(50)54-35-36(55-38(51)26(4)13-2)45(24-52-39-34(49)33(48)29(23-46)53-39)21-20-43(10)27(28(45)22-40(35,5)6)14-15-31-42(9)18-17-32(47)41(7,8)30(42)16-19-44(31,43)11/h12-14,28-36,39,46-49H,15-24H2,1-11H3/b25-12+,26-13+/t28-,29+,30-,31+,32-,33-,34-,35-,36-,39-,42-,43+,44+,45-/m0/s1
InChI Key OBTMNFZFNXQANA-PSRVQCNGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70O10
Molecular Weight 771.00 g/mol
Exact Mass 770.49689843 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.58
H-Bond Acceptor 10
H-Bond Donor 4
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,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-10-hydroxy-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 - 0.8488 84.88%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8625 86.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.8563 85.63%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9661 96.61%
P-glycoprotein inhibitior + 0.7983 79.83%
P-glycoprotein substrate - 0.7005 70.05%
CYP3A4 substrate + 0.7250 72.50%
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 + 0.6525 65.25%
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 - 0.9135 91.35%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.8078 80.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7432 74.32%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6376 63.76%
Acute Oral Toxicity (c) III 0.6970 69.70%
Estrogen receptor binding + 0.7329 73.29%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding - 0.4913 49.13%
Glucocorticoid receptor binding + 0.7888 78.88%
Aromatase binding + 0.6811 68.11%
PPAR gamma + 0.7787 77.87%
Honey bee toxicity - 0.7104 71.04%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6255 62.55%
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 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.23% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.91% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 90.44% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.55% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.89% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.28% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.07% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.97% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.92% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.88% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 83.70% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.14% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.24% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.24% 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.
Planchonia careya

Cross-Links

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PubChem 163005250
LOTUS LTS0015903
wikiData Q105189158