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4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-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 246154ad-c84a-44ff-9b3c-2d501b581004
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 4a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H72O19/c1-20-29(50)31(52)34(55)39(62-20)65-37-25(17-48)63-38(36(57)33(37)54)61-18-26-30(51)32(53)35(56)40(64-26)66-42(60)47-14-11-22-21-7-10-27-43(2,3)28(49)12-13-45(27,5)23(21)8-9-24(22)46(47,6)19-44(4,15-16-47)41(58)59/h11,20-21,23-27,29-40,48,50-57H,7-10,12-19H2,1-6H3,(H,58,59)
InChI Key GAPPNJBBTBVNKP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O19
Molecular Weight 941.10 g/mol
Exact Mass 940.46678006 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-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 + 0.7181 71.81%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9329 93.29%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.5744 57.44%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
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 + 0.7587 75.87%
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 - 0.9049 90.49%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6779 67.79%
Human Ether-a-go-go-Related Gene inhibition + 0.7406 74.06%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7058 70.58%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9093 90.93%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8330 83.30%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding - 0.5109 51.09%
Glucocorticoid receptor binding + 0.7367 73.67%
Aromatase binding + 0.6302 63.02%
PPAR gamma + 0.8068 80.68%
Honey bee toxicity - 0.6516 65.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
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 98.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.92% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.68% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.67% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 93.78% 95.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.35% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.89% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.82% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.12% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.47% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.56% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.42% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.18% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.78% 86.92%
CHEMBL5028 O14672 ADAM10 84.60% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.25% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.61% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.67% 90.08%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.66% 95.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.30% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.24% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.05% 81.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.75% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.39% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.35% 95.89%

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 163018129
LOTUS LTS0074821
wikiData Q105005553