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6-[[9-Acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 0145ee8d-aa91-4726-99c0-cd0dbc4cd0dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H78O21/c1-21-30(54)32(56)36(60)41(65-21)70-38-33(57)31(55)25(19-51)67-42(38)71-39-35(59)34(58)37(40(61)62)69-43(39)68-28-12-13-47(5)26(48(28,6)20-52)11-14-50(8)27(47)10-9-23-24-17-45(3,44(63)64)18-29(66-22(2)53)46(24,4)15-16-49(23,50)7/h9,21,24-39,41-43,51-52,54-60H,10-20H2,1-8H3,(H,61,62)(H,63,64)
InChI Key FRSVXKSGQILUAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H78O21
Molecular Weight 1015.10 g/mol
Exact Mass 1014.50355949 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.34
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[9-Acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 + 0.6512 65.12%
Caco-2 - 0.8890 88.90%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8681 86.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7902 79.02%
OATP1B3 inhibitior - 0.3733 37.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5452 54.52%
BSEP inhibitior + 0.8492 84.92%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate - 0.5477 54.77%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.9116 91.16%
CYP2C9 inhibition - 0.9240 92.40%
CYP2C19 inhibition - 0.9287 92.87%
CYP2D6 inhibition - 0.9557 95.57%
CYP1A2 inhibition - 0.8761 87.61%
CYP2C8 inhibition + 0.7594 75.94%
CYP inhibitory promiscuity - 0.9598 95.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6152 61.52%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.5790 57.90%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7097 70.97%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9261 92.61%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7081 70.81%
Acute Oral Toxicity (c) III 0.6932 69.32%
Estrogen receptor binding + 0.7845 78.45%
Androgen receptor binding + 0.7350 73.50%
Thyroid receptor binding - 0.5257 52.57%
Glucocorticoid receptor binding + 0.7452 74.52%
Aromatase binding + 0.6045 60.45%
PPAR gamma + 0.8061 80.61%
Honey bee toxicity - 0.6773 67.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9625 96.25%

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 98.03% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.96% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.63% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.46% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.08% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.85% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.75% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.27% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.40% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.28% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL5028 O14672 ADAM10 83.32% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.44% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.60% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 85324894
LOTUS LTS0045380
wikiData Q105096674