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Adianthifolioside B

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 0f34d43f-9a5d-4353-8cd0-bc2ce4bbae5d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(2-hydroxybenzoyl)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-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C83H128O43/c1-29-46(91)55(100)65(123-69-58(103)47(92)35(89)27-110-69)74(112-29)111-28-40-52(97)57(102)66(124-72-61(106)54(99)49(94)37(24-85)115-72)75(118-40)120-44-17-18-80(7)41(79(44,5)6)16-19-81(8)42(80)15-14-32-33-20-78(3,4)45(119-68(108)31-12-10-11-13-34(31)88)22-83(33,43(90)21-82(32,81)9)77(109)126-76-67(56(101)50(95)38(25-86)117-76)125-73-62(107)64(122-71-60(105)53(98)48(93)36(23-84)114-71)63(30(2)113-73)121-70-59(104)51(96)39(26-87)116-70/h10-14,29-30,33,35-67,69-76,84-107H,15-28H2,1-9H3/t29-,30+,33+,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65-,66-,67-,69+,70+,71+,72+,73+,74-,75+,76+,80+,81-,82-,83-/m1/s1
InChI Key LSDHKFVHNGZFOG-GWCHSLTQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C83H128O43
Molecular Weight 1813.90 g/mol
Exact Mass 1812.7829327 g/mol
Topological Polar Surface Area (TPSA) 677.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -7.89
H-Bond Acceptor 43
H-Bond Donor 24
Rotatable Bonds 23

Synonyms

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CHEMBL507216

2D Structure

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2D Structure of Adianthifolioside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9201 92.01%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8371 83.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3197 31.97%
OATP1B3 inhibitior + 0.8103 81.03%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.6692 66.92%
CYP3A4 substrate + 0.7525 75.25%
CYP2C9 substrate - 0.8079 80.79%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.6891 68.91%
CYP2C9 inhibition - 0.7777 77.77%
CYP2C19 inhibition - 0.8419 84.19%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.7337 73.37%
CYP2C8 inhibition + 0.8277 82.77%
CYP inhibitory promiscuity - 0.8906 89.06%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5039 50.39%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.6421 64.21%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7657 76.57%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9403 94.03%
Acute Oral Toxicity (c) I 0.4174 41.74%
Estrogen receptor binding + 0.5742 57.42%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding + 0.7500 75.00%
Glucocorticoid receptor binding + 0.8219 82.19%
Aromatase binding + 0.7490 74.90%
PPAR gamma + 0.8137 81.37%
Honey bee toxicity - 0.6302 63.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9927 99.27%

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 99.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.58% 97.36%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.78% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.57% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.47% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.09% 94.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.31% 92.67%
CHEMBL5028 O14672 ADAM10 86.20% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 83.08% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.60% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.96% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.75% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.49% 89.00%

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.
Albizia adianthifolia

Cross-Links

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PubChem 21629543
LOTUS LTS0271171
wikiData Q105156476