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Aridanin

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 a7d4f6e4-e936-4e77-8a1e-8f918a12b427
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
SMILES (Isomeric) CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
InChI InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1
InChI Key VRFWJSCLROXBBW-FUHHSGJXSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C38H61NO8
Molecular Weight 659.90 g/mol
Exact Mass 659.43971790 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.20
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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81053-26-1
CHEBI:2822
CHEMBL505516
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
AC1L2JCT
KST-1A8590
DTXSID101001739
Olean-12-en-28-oic acid, 3-[[2-(acetylamino)-2-deoxy-.beta.-D-glucopyranosyl]oxy]-, (3.beta.)-
BDBM50591797
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aridanin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6268 62.68%
Caco-2 - 0.8484 84.84%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7203 72.03%
OATP2B1 inhibitior - 0.5795 57.95%
OATP1B1 inhibitior - 0.4548 45.48%
OATP1B3 inhibitior + 0.8700 87.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior - 0.4775 47.75%
P-glycoprotein inhibitior + 0.7703 77.03%
P-glycoprotein substrate - 0.7669 76.69%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 0.8140 81.40%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.8920 89.20%
CYP2C9 inhibition - 0.8656 86.56%
CYP2C19 inhibition - 0.8761 87.61%
CYP2D6 inhibition - 0.9404 94.04%
CYP1A2 inhibition - 0.8686 86.86%
CYP2C8 inhibition + 0.5973 59.73%
CYP inhibitory promiscuity - 0.7599 75.99%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6009 60.09%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9258 92.58%
Skin irritation - 0.7244 72.44%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3859 38.59%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.9044 90.44%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4673 46.73%
Acute Oral Toxicity (c) III 0.6998 69.98%
Estrogen receptor binding + 0.6413 64.13%
Androgen receptor binding + 0.7064 70.64%
Thyroid receptor binding - 0.5706 57.06%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.7120 71.20%
PPAR gamma + 0.6769 67.69%
Honey bee toxicity - 0.7568 75.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.9588 95.88%

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 98.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.43% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.04% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.37% 96.21%
CHEMBL2581 P07339 Cathepsin D 87.74% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.38% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 86.06% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.83% 95.56%
CHEMBL5028 O14672 ADAM10 83.07% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.96% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.14% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.33% 95.89%

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.
Tetrapleura tetraptera

Cross-Links

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PubChem 73146
LOTUS LTS0259199
wikiData Q27105836