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Methyl 6-[[8a-[3-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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 88d3ac62-94ed-4c2c-a2d3-9251b47df59d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[[8a-[3-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H100O30/c1-24-45(88-51-40(74)35(69)27(64)20-82-51)47(90-53-43(77)46(30(67)23-84-53)89-52-41(75)36(70)28(65)21-83-52)44(78)55(86-24)92-49-37(71)29(66)22-85-56(49)93-57(80)63-17-16-58(2,3)18-26(63)25-10-11-32-60(6)14-13-34(87-54-42(76)38(72)39(73)48(91-54)50(79)81-9)59(4,5)31(60)12-15-61(32,7)62(25,8)19-33(63)68/h10,24,26-49,51-56,64-78H,11-23H2,1-9H3
InChI Key VYJSRMASHKUGGV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H100O30
Molecular Weight 1337.40 g/mol
Exact Mass 1336.62994177 g/mol
Topological Polar Surface Area (TPSA) 458.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -3.65
H-Bond Acceptor 30
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6-[[8a-[3-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8158 81.58%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8431 84.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4290 42.90%
OATP1B3 inhibitior + 0.8431 84.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9572 95.72%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.5976 59.76%
CYP3A4 substrate + 0.7509 75.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.9164 91.64%
CYP2C9 inhibition - 0.8803 88.03%
CYP2C19 inhibition - 0.9085 90.85%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition + 0.7644 76.44%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5690 56.90%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.6320 63.20%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7782 77.82%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.8194 81.94%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8735 87.35%
Acute Oral Toxicity (c) III 0.6080 60.80%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.6469 64.69%
Glucocorticoid receptor binding + 0.8221 82.21%
Aromatase binding + 0.6893 68.93%
PPAR gamma + 0.8376 83.76%
Honey bee toxicity - 0.6389 63.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9540 95.40%

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 97.91% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.07% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.68% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.89% 91.65%
CHEMBL5028 O14672 ADAM10 83.90% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.32% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.26% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.12% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.69% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.18% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.15% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.27% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.14% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163038367
LOTUS LTS0006475
wikiData Q105299036