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2-[2-[2-[[8,10-Dihydroxy-8a-(hydroxymethyl)-14-methoxy-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]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-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 7d9e706b-7aa9-44f6-8524-e0ec493613d1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[2-[[8,10-dihydroxy-8a-(hydroxymethyl)-14-methoxy-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]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C(C=C5C4(CC(C6(C5CC(C(C6)O)(C)C)CO)O)C)OC)C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C(C=C5C4(CC(C6(C5CC(C(C6)O)(C)C)CO)O)C)OC)C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O)O
InChI InChI=1S/C48H80O18/c1-21-31(54)34(57)37(66-42-38(35(58)33(56)26(18-49)63-42)65-40-36(59)32(55)24(51)19-61-40)41(62-21)64-30-11-12-45(6)27(44(30,4)5)10-13-46(7)39(45)25(60-9)14-22-23-15-43(2,3)28(52)17-48(23,20-50)29(53)16-47(22,46)8/h14,21,23-42,49-59H,10-13,15-20H2,1-9H3
InChI Key XPHDHOYBIAHVBU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O18
Molecular Weight 945.10 g/mol
Exact Mass 944.53446570 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[2-[[8,10-Dihydroxy-8a-(hydroxymethyl)-14-methoxy-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]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-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 - 0.8959 89.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7486 74.86%
OATP1B3 inhibitior - 0.3159 31.59%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.4883 48.83%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7453 74.53%
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 + 0.6850 68.50%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.6726 67.26%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7515 75.15%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7427 74.27%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9386 93.86%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding + 0.7312 73.12%
Thyroid receptor binding - 0.5375 53.75%
Glucocorticoid receptor binding + 0.6755 67.55%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.7802 78.02%
Honey bee toxicity - 0.6137 61.37%
Biodegradation - 0.7750 77.50%
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 98.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.29% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.61% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.48% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.32% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.29% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.62% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.71% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.52% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.48% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.20% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.46% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.95% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.81% 96.61%
CHEMBL1871 P10275 Androgen Receptor 80.34% 96.43%

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.
Bupleurum rotundifolium

Cross-Links

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PubChem 162889795
LOTUS LTS0133779
wikiData Q105338349