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10-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 74b51d93-eea8-4c13-bae1-a136e1b79d35
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
InChI InChI=1S/C49H78O19/c1-22-30(52)33(55)36(58)39(63-22)67-38-35(57)32(54)26(21-51)65-41(38)68-37-34(56)31(53)25(20-50)64-40(37)66-29-12-13-46(5)27(44(29,2)3)11-14-48(7)28(46)10-9-23-24-19-45(4,43(61)62-8)15-17-49(24,42(59)60)18-16-47(23,48)6/h9,22,24-41,50-58H,10-21H2,1-8H3,(H,59,60)
InChI Key ZMUQGGLSCIDPLS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O19
Molecular Weight 971.10 g/mol
Exact Mass 970.51373025 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.7095 70.95%
Caco-2 - 0.8889 88.89%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3335 33.35%
OATP1B3 inhibitior - 0.3603 36.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8258 82.58%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate - 0.7442 74.42%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.7103 71.03%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.6660 66.60%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8470 84.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6979 69.79%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9572 95.72%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7241 72.41%
Acute Oral Toxicity (c) III 0.7305 73.05%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.7351 73.51%
Thyroid receptor binding - 0.5451 54.51%
Glucocorticoid receptor binding + 0.7164 71.64%
Aromatase binding + 0.6319 63.19%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity - 0.6868 68.68%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9479 94.79%

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 99.02% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.34% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.97% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.53% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.47% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.22% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.83% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 85.16% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.44% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.59% 94.33%
CHEMBL5028 O14672 ADAM10 82.15% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.44% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.41% 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.
Phytolacca icosandra

Cross-Links

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PubChem 163028744
LOTUS LTS0230798
wikiData Q105379735