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Dianversicoside F

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 b2dc64f6-5463-4c0d-8290-81da4ebcc872
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 8a-O-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H86O26/c1-49(2)13-14-54(48(72)80-45-41(70)37(66)34(63)26(77-45)20-73-46-42(38(67)33(62)25(19-57)76-46)78-43-39(68)35(64)31(60)23(17-55)74-43)22(15-49)21-7-8-27-50(3)11-10-29(58)53(6,28(50)9-12-51(27,4)52(21,5)16-30(54)59)47(71)79-44-40(69)36(65)32(61)24(18-56)75-44/h7,22-46,55-70H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1
InChI Key VBBKYJHEVPBGBQ-MSXWTUGRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O26
Molecular Weight 1151.20 g/mol
Exact Mass 1150.54073284 g/mol
Topological Polar Surface Area (TPSA) 432.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -4.57
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 12

Synonyms

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CHEBI:65760
23-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-{[beta-D-glucopyranosyl(1->2)][beta-D-glucopyranosyl(1->6)]}-beta-D-glucopyranoside
CHEMBL553463
Q27134245

2D Structure

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2D Structure of Dianversicoside F

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 - 0.8785 87.85%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7953 79.53%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9264 92.64%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate - 0.6359 63.59%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6403 64.03%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8224 82.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7779 77.79%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8848 88.48%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8296 82.96%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.5782 57.82%
Glucocorticoid receptor binding + 0.7512 75.12%
Aromatase binding + 0.6187 61.87%
PPAR gamma + 0.8127 81.27%
Honey bee toxicity - 0.7290 72.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5950 59.50%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.87% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.12% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 88.84% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.78% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 86.28% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.15% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.23% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.09% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.91% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 83.69% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.46% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.42% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.25% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.56% 96.61%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.39% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.62% 86.33%
CHEMBL5028 O14672 ADAM10 80.99% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.00% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 42640291
LOTUS LTS0007947
wikiData Q27134245