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2-[[4,8a-Bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-3,5-diol

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 6eee843e-8e96-4947-82be-1052c09aa2fd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-3,5-diol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CCC6(C5CC(CC6)(C)C)CO)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CCC6(C5CC(CC6)(C)C)CO)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O
InChI InChI=1S/C48H80O17/c1-23-31(53)38(65-41-35(57)33(55)37(28(20-50)62-41)64-40-34(56)32(54)27(19-49)61-40)36(58)42(60-23)63-30-10-11-44(4)29(45(30,5)21-51)9-12-47(7)39(44)26(59-8)17-24-25-18-43(2,3)13-15-48(25,22-52)16-14-46(24,47)6/h17,23,25-42,49-58H,9-16,18-22H2,1-8H3
InChI Key GBJUFVQXEQCZLP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O17
Molecular Weight 929.10 g/mol
Exact Mass 928.53955108 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4,8a-Bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7482 74.82%
Caco-2 - 0.8885 88.85%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8016 80.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.8565 85.65%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6135 61.35%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate - 0.5584 55.84%
CYP3A4 substrate + 0.7269 72.69%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.8627 86.27%
CYP2C19 inhibition - 0.8796 87.96%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.8855 88.55%
CYP2C8 inhibition + 0.6284 62.84%
CYP inhibitory promiscuity - 0.8840 88.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.6515 65.15%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7714 77.14%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7479 74.79%
skin sensitisation - 0.8956 89.56%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8080 80.80%
Acute Oral Toxicity (c) III 0.5592 55.92%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding - 0.5685 56.85%
Glucocorticoid receptor binding + 0.6768 67.68%
Aromatase binding + 0.6865 68.65%
PPAR gamma + 0.7841 78.41%
Honey bee toxicity - 0.6616 66.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9226 92.26%

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 97.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.13% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.58% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.44% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.06% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.17% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.98% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.15% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.71% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.54% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.14% 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.
Scrophularia kakudensis

Cross-Links

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PubChem 163031634
LOTUS LTS0222536
wikiData Q105005895