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(4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-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 306d3aeb-c0c9-492b-9657-b70588e88b36
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O12/c1-20-28(43)31(46)33(53-34-32(47)30(45)29(44)24(19-42)51-34)35(50-20)52-27-12-14-40(7)25(38(27,4)5)11-13-39(6)22-10-15-41(36(48)49)17-16-37(2,3)18-23(41)21(22)8-9-26(39)40/h20,23-35,42-47H,8-19H2,1-7H3,(H,48,49)/t20-,23+,24-,25+,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,39+,40+,41-/m1/s1
InChI Key HVLBFXINSUHDBY-PBENUPNYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O12
Molecular Weight 751.00 g/mol
Exact Mass 750.45542754 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.66
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 (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-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 + 0.8210 82.10%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8817 88.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7647 76.47%
OATP1B3 inhibitior - 0.5767 57.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior - 0.5970 59.70%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate - 0.7560 75.60%
CYP3A4 substrate + 0.7123 71.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9299 92.99%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.9071 90.71%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8344 83.44%
CYP2C8 inhibition + 0.5799 57.99%
CYP inhibitory promiscuity - 0.9187 91.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6503 65.03%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.5939 59.39%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4773 47.73%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.9146 91.46%
skin sensitisation - 0.8962 89.62%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8873 88.73%
Acute Oral Toxicity (c) III 0.7830 78.30%
Estrogen receptor binding + 0.7210 72.10%
Androgen receptor binding + 0.7045 70.45%
Thyroid receptor binding - 0.6234 62.34%
Glucocorticoid receptor binding + 0.5881 58.81%
Aromatase binding + 0.6593 65.93%
PPAR gamma + 0.6967 69.67%
Honey bee toxicity - 0.6890 68.90%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9684 96.84%

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 95.24% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.69% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.90% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.68% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.74% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.49% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 82.96% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 82.06% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.01% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.96% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.85% 95.56%
CHEMBL2581 P07339 Cathepsin D 81.72% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.92% 95.89%
CHEMBL5028 O14672 ADAM10 80.08% 97.50%

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.
Adina rubella

Cross-Links

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PubChem 101995319
LOTUS LTS0264473
wikiData Q105034324