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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,8aR,12aR,14aS,14bS)-2,2,9,9,12a,14b-hexamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate

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 1e64fa8d-51fc-4f5b-94ba-57a4d91eec53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,8aR,12aR,14aS,14bS)-2,2,9,9,12a,14b-hexamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74O17/c1-21-30(50)32(52)35(55)40(60-21)63-38-26(18-48)61-39(37(57)34(38)54)59-19-27-31(51)33(53)36(56)41(62-27)64-42(58)47-15-12-23-22-8-11-28-44(4,5)29(49)13-14-45(28,6)24(22)9-10-25(23)46(47,7)20-43(2,3)16-17-47/h12,21-22,24-28,30-41,48,50-57H,8-11,13-20H2,1-7H3/t21-,22-,24-,25-,26+,27+,28-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45+,46-,47-/m0/s1
InChI Key XLUDMILNSKSVDH-FVCIRBCRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O17
Molecular Weight 911.10 g/mol
Exact Mass 910.49260089 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,8aR,12aR,14aS,14bS)-2,2,9,9,12a,14b-hexamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.8998 89.98%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.5242 52.42%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7202 72.02%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6808 68.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7538 75.38%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7308 73.08%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9393 93.93%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8441 84.41%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding - 0.5439 54.39%
Glucocorticoid receptor binding + 0.7492 74.92%
Aromatase binding + 0.6510 65.10%
PPAR gamma + 0.8150 81.50%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9722 97.22%

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 98.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.12% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.51% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.30% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.98% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.72% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.24% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.59% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 91.39% 95.93%
CHEMBL2581 P07339 Cathepsin D 90.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.43% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.66% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.75% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 86.47% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.40% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.25% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.42% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.58% 94.75%
CHEMBL5028 O14672 ADAM10 81.85% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.33% 92.94%

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.
Heptapleurum bodinieri

Cross-Links

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PubChem 101714949
LOTUS LTS0163411
wikiData Q105330407