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2-[[10-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 a148d30c-6ccb-4af9-973a-3a5240ecf27b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[10-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)COC7C(C(C(C(O7)CO)O)O)O)O)C)OC)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)COC7C(C(C(C(O7)CO)O)O)O)O)C)OC)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C49H82O19/c1-22-31(54)39(68-42-37(60)35(58)33(56)27(19-51)66-42)38(61)43(64-22)67-30-10-11-45(4)28(46(30,5)20-52)9-12-47(6)40(45)25(62-8)15-23-24-16-44(2,3)13-14-49(24,29(53)17-48(23,47)7)21-63-41-36(59)34(57)32(55)26(18-50)65-41/h15,22,24-43,50-61H,9-14,16-21H2,1-8H3
InChI Key IKMXYBYIHFCDNF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H82O19
Molecular Weight 975.20 g/mol
Exact Mass 974.54503038 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.79
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[10-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6944 69.44%
Caco-2 - 0.8914 89.14%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8180 81.80%
OATP1B3 inhibitior - 0.3159 31.59%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6669 66.69%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate - 0.5419 54.19%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9419 94.19%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.6716 67.16%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.6726 67.26%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7954 79.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8088 80.88%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6427 64.27%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8157 81.57%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7751 77.51%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding - 0.5225 52.25%
Glucocorticoid receptor binding + 0.6917 69.17%
Aromatase binding + 0.6317 63.17%
PPAR gamma + 0.7812 78.12%
Honey bee toxicity - 0.6713 67.13%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8511 85.11%

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 97.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.96% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.15% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.88% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.79% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.68% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.76% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.24% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.98% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.91% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.68% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.36% 97.53%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.67% 92.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.50% 100.00%

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.
Clinopodium micranthum

Cross-Links

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PubChem 163009449
LOTUS LTS0147585
wikiData Q105114805