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[6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate

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 96bf20df-b080-4435-bdc2-c44f32182bf4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(4,5)20-29(61)28-10-11-34-57(6)14-13-35(58(7,24-62)33(57)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67)30(64)21-79-54)87-52-45(74)41(70)37(66)26(2)82-52/h20,25-26,28,30-54,62,64-76H,10-19,21-24H2,1-9H3
InChI Key BGBWTEGJEXNBFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H98O27
Molecular Weight 1263.40 g/mol
Exact Mass 1262.62954785 g/mol
Topological Polar Surface Area (TPSA) 419.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.97
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8702 87.02%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8621 86.21%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9430 94.30%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.6372 63.72%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7612 76.12%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7743 77.43%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7262 72.62%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9001 90.01%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7473 74.73%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding + 0.6610 66.10%
Glucocorticoid receptor binding + 0.7997 79.97%
Aromatase binding + 0.6699 66.99%
PPAR gamma + 0.8407 84.07%
Honey bee toxicity - 0.6322 63.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9585 95.85%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.39% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.55% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.39% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.96% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.75% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.43% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.74% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.31% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.72% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.69% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.35% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.18% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 80.93% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.81% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.51% 96.90%

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.
Oreopanax guatemalensis

Cross-Links

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PubChem 163018204
LOTUS LTS0019352
wikiData Q104935276