PlantaeDB Logo
Login Sign-up

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

Top
Internal ID 2e4b514f-a17d-4d89-be0c-6b84bfe5a68f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H102O29/c1-24-35(68)48(89-54-45(78)41(74)38(71)31(86-54)21-81-51-46(79)42(75)47(30(20-64)85-51)88-52-43(76)39(72)36(69)28(18-62)83-52)49(90-53-44(77)40(73)37(70)29(19-63)84-53)55(82-24)87-34-10-11-57(4)32(58(34,5)22-65)9-12-59(6)50(57)27(80-8)15-25-26-16-56(2,3)13-14-61(26,23-66)33(67)17-60(25,59)7/h24,27-55,62-79H,9-23H2,1-8H3
InChI Key GXYTWJIZQDYABY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C61H102O29
Molecular Weight 1299.40 g/mol
Exact Mass 1298.65067721 g/mol
Topological Polar Surface Area (TPSA) 466.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -5.00
H-Bond Acceptor 29
H-Bond Donor 18
Rotatable Bonds 17

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6944 69.44%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior - 0.3159 31.59%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8634 86.34%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.6147 61.47%
CYP3A4 substrate + 0.7417 74.17%
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 + 0.7404 74.04%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.6726 67.26%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7952 79.52%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5125 51.25%
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 - 0.6436 64.36%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7904 79.04%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.5839 58.39%
Glucocorticoid receptor binding + 0.7473 74.73%
Aromatase binding + 0.6671 66.71%
PPAR gamma + 0.8077 80.77%
Honey bee toxicity - 0.6353 63.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8511 85.11%

Targets

Top

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 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.64% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.25% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.94% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.63% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 89.21% 95.92%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.91% 93.04%
CHEMBL1871 P10275 Androgen Receptor 87.48% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.22% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.86% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.80% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.32% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.22% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.43% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.80% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 83.56% 90.17%
CHEMBL220 P22303 Acetylcholinesterase 82.24% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.05% 95.89%

Plants that contains it

Top
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 gracile

Cross-Links

Top
PubChem 163086758
LOTUS LTS0026652
wikiData Q105023467