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(1S,2R,6aR,6bR,12aR)-10-[(3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic 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 6063ad68-8e86-4ce2-9929-60035df9c773
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1S,2R,6aR,6bR,12aR)-10-[(3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O13/c1-19-10-15-40(35(47)48)16-17-41(36(49)50)22(27(40)20(19)2)8-9-25-38(6)13-12-26(37(4,5)24(38)11-14-39(25,41)7)53-34-31(46)32(28(43)21(3)52-34)54-33-30(45)29(44)23(42)18-51-33/h8,19-21,23-34,42-46H,9-18H2,1-7H3,(H,47,48)(H,49,50)/t19-,20+,21-,23-,24?,25?,26?,27?,28-,29+,30-,31-,32+,33?,34?,38+,39-,40?,41-/m1/s1
InChI Key BVSGHFUJMZEKGT-APZACVBRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O13
Molecular Weight 764.90 g/mol
Exact Mass 764.43469209 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,6aR,6bR,12aR)-10-[(3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8757 87.57%
Caco-2 - 0.8777 87.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8755 87.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7754 77.54%
OATP1B3 inhibitior - 0.2348 23.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior - 0.5808 58.08%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate - 0.5432 54.32%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8622 86.22%
CYP2C9 inhibition - 0.8630 86.30%
CYP2C19 inhibition - 0.9344 93.44%
CYP2D6 inhibition - 0.9426 94.26%
CYP1A2 inhibition - 0.8847 88.47%
CYP2C8 inhibition + 0.6948 69.48%
CYP inhibitory promiscuity - 0.9755 97.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5992 59.92%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4168 41.68%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8873 88.73%
Acute Oral Toxicity (c) III 0.5967 59.67%
Estrogen receptor binding + 0.7569 75.69%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding - 0.6389 63.89%
Glucocorticoid receptor binding + 0.6614 66.14%
Aromatase binding + 0.6470 64.70%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.7132 71.32%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5195 51.95%
Fish aquatic toxicity + 0.9805 98.05%

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 97.47% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.23% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.36% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.70% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.05% 98.95%
CHEMBL5028 O14672 ADAM10 83.92% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.13% 94.45%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.80% 92.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.45% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 82.38% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 82.08% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.43% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.79% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.76% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.57% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.49% 100.00%

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 162845618
LOTUS LTS0092515
wikiData Q104946826