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Dianversicoside C

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 b2c8a590-e956-41eb-96bd-f818edc128fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C66H104O34/c1-60(2)14-16-66(17-15-63(5)26(27(66)18-60)8-9-33-62(4)12-11-35(70)65(7,34(62)10-13-64(33,63)6)58(87)99-55-49(85)45(81)40(76)30(23-69)94-55)59(88)100-56-50(86)51(97-53-47(83)43(79)38(74)28(21-67)92-53)42(78)32(95-56)25-91-57-52(98-54-48(84)44(80)39(75)29(22-68)93-54)46(82)41(77)31(96-57)24-90-37(73)20-61(3,89)19-36(71)72/h8,27-35,38-57,67-70,74-86,89H,9-25H2,1-7H3,(H,71,72)/t27-,28+,29+,30+,31+,32+,33+,34+,35-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,61-,62+,63+,64+,65-,66-/m0/s1
InChI Key AIBXBOWACXMYQP-SOZRLZBRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C66H104O34
Molecular Weight 1441.50 g/mol
Exact Mass 1440.6409004 g/mol
Topological Polar Surface Area (TPSA) 554.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -5.55
H-Bond Acceptor 33
H-Bond Donor 19
Rotatable Bonds 20

Synonyms

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CHEBI:65757
Q27134241
23-O-beta-D-glucopyranosyl-3beta-hydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside

2D Structure

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2D Structure of Dianversicoside C

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 - 0.8614 86.14%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9622 96.22%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.5253 52.53%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8839 88.39%
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 + 0.7665 76.65%
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 - 0.8966 89.66%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8370 83.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7321 73.21%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7926 79.26%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9057 90.57%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.6581 65.81%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding + 0.7187 71.87%
Glucocorticoid receptor binding + 0.7821 78.21%
Aromatase binding + 0.7046 70.46%
PPAR gamma + 0.8078 80.78%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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 98.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.34% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.14% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.09% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.01% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.35% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.70% 94.23%
CHEMBL5255 O00206 Toll-like receptor 4 89.68% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.17% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.33% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.99% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.82% 95.50%
CHEMBL5028 O14672 ADAM10 86.71% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.30% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.85% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.31% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.96% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.68% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 83.61% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.80% 97.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.75% 96.61%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.17% 86.92%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.02% 94.97%

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 42639971
LOTUS LTS0003098
wikiData Q27134241