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[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 7dc150e2-b34d-45d4-95c5-dc432a502b6d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O19/c1-20-10-13-48(43(61)67-42-38(35(58)32(55)26(18-50)64-42)65-40-36(59)33(56)30(53)22(3)62-40)15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(52)39(45(5,19-51)27(44)11-12-47(28,46)7)66-41-37(60)34(57)31(54)25(17-49)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
InChI Key QGCLLCJIKJBHAU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.03
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 + 0.7336 73.36%
Caco-2 - 0.8887 88.87%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8638 86.38%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8233 82.33%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate - 0.5406 54.06%
CYP3A4 substrate + 0.7227 72.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.7150 71.50%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7748 77.48%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6789 67.89%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.7851 78.51%
Androgen receptor binding + 0.7580 75.80%
Thyroid receptor binding - 0.5693 56.93%
Glucocorticoid receptor binding + 0.7171 71.71%
Aromatase binding + 0.6071 60.71%
PPAR gamma + 0.7890 78.90%
Honey bee toxicity - 0.6833 68.33%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.9206 92.06%

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 99.18% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 98.88% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.02% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.39% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.70% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.25% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.11% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.29% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.80% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.68% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.58% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.48% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.60% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.21% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.93% 86.92%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.20% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.15% 96.77%

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.
Symplocos lancifolia

Cross-Links

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PubChem 75604605
LOTUS LTS0266698
wikiData Q105219929