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[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] 10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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 4a69d8d7-4afd-4759-9ef3-736b041ccb96
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [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] 10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C48H78O18/c1-21-10-15-48(17-16-46(6)24(30(48)22(21)2)8-9-28-44(4)13-12-29(51)45(5,20-50)27(44)11-14-47(28,46)7)43(60)66-42-37(58)34(55)32(53)26(64-42)19-61-40-38(59)35(56)39(25(18-49)63-40)65-41-36(57)33(54)31(52)23(3)62-41/h8,21-23,25-42,49-59H,9-20H2,1-7H3
InChI Key KJNOFQIXRNJCSC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.00
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [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] 10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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 - 0.8920 89.20%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8991 89.91%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8595 85.95%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate - 0.5211 52.11%
CYP3A4 substrate + 0.7298 72.98%
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 + 0.7313 73.13%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7689 76.89%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.8590 85.90%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding - 0.5179 51.79%
Glucocorticoid receptor binding + 0.7093 70.93%
Aromatase binding + 0.6503 65.03%
PPAR gamma + 0.8178 81.78%
Honey bee toxicity - 0.6494 64.94%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5950 59.50%
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 98.16% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.05% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.25% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.14% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.76% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.09% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.05% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 83.68% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.44% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.58% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.27% 94.45%
CHEMBL5028 O14672 ADAM10 82.19% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.80% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.78% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 81.64% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.44% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.17% 86.92%

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.
Centella asiatica
Cussonia arborea

Cross-Links

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PubChem 76008222
LOTUS LTS0059853
wikiData Q105141897