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2-[2-[6-[[4,8a-Bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

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 dd6a7897-bbfc-4c81-a543-1f5bd70253aa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[6-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H88O22/c1-24-33(59)36(62)39(65)45(69-24)74-42-34(60)25(2)70-47(43(42)76-54(68)44(67)38(64)35(61)28(20-55)75-54)73-41-29(21-56)71-46(40(66)37(41)63)72-32-12-13-49(5)30(50(32,6)22-57)11-14-52(8)31(49)10-9-26-27-19-48(3,4)15-17-53(27,23-58)18-16-51(26,52)7/h9-10,24-25,28-47,55-68H,11-23H2,1-8H3
InChI Key YZIIHPRPVZRPBE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O22
Molecular Weight 1089.30 g/mol
Exact Mass 1088.57672443 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.29
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[6-[[4,8a-Bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7516 75.16%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8187 81.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior - 0.3470 34.70%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9194 91.94%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.6300 63.00%
CYP3A4 substrate + 0.7348 73.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8422 84.22%
CYP3A4 inhibition - 0.9249 92.49%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8527 85.27%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.8353 83.53%
CYP2C8 inhibition + 0.7401 74.01%
CYP inhibitory promiscuity - 0.8997 89.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6157 61.57%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7105 71.05%
Skin corrosion - 0.9425 94.25%
Ames mutagenesis - 0.7308 73.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7895 78.95%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5302 53.02%
skin sensitisation - 0.8790 87.90%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity - 0.7539 75.39%
Acute Oral Toxicity (c) III 0.7045 70.45%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7581 75.81%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding + 0.7130 71.30%
Aromatase binding + 0.6566 65.66%
PPAR gamma + 0.7950 79.50%
Honey bee toxicity - 0.6528 65.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9572 95.72%

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 97.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.49% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.55% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.66% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.16% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.39% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.26% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.07% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.33% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.39% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 84.43% 97.79%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.41% 95.52%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.39% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.06% 93.04%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.06% 92.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.76% 91.07%
CHEMBL220 P22303 Acetylcholinesterase 81.90% 94.45%
CHEMBL2581 P07339 Cathepsin D 81.27% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.53% 90.17%

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 ningpoensis

Cross-Links

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PubChem 162997850
LOTUS LTS0246745
wikiData Q105369252