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Assamicin I

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 18a030a0-f290-4cf1-abb0-e27e12485aca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)COC(=O)C)O
InChI InChI=1S/C55H86O23/c1-11-23(2)46(70)78-44-43(67)55(22-71-25(4)58)27(18-50(44,5)6)26-12-13-30-51(7)16-15-32(52(8,21-57)29(51)14-17-53(30,9)54(26,10)19-31(55)59)74-49-42(77-48-38(65)36(63)34(61)28(20-56)73-48)40(39(66)41(76-49)45(68)69)75-47-37(64)35(62)33(60)24(3)72-47/h11-12,24,27-44,47-49,56-57,59-67H,13-22H2,1-10H3,(H,68,69)/b23-11-/t24-,27?,28-,29?,30?,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,47-,48+,49-,51+,52-,53-,54-,55+/m1/s1
InChI Key RPRXTNXKWUBJHW-AKBUMLFSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H86O23
Molecular Weight 1115.30 g/mol
Exact Mass 1114.55598899 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.29
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Assamicin I

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 - 0.8697 86.97%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7968 79.68%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9378 93.78%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.6072 60.72%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 0.7978 79.78%
CYP2D6 substrate - 0.8976 89.76%
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 + 0.7996 79.96%
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 - 0.8991 89.91%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7578 75.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7252 72.52%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.5967 59.67%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7548 75.48%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.5809 58.09%
Glucocorticoid receptor binding + 0.7930 79.30%
Aromatase binding + 0.6207 62.07%
PPAR gamma + 0.8187 81.87%
Honey bee toxicity - 0.6376 63.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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 96.27% 91.11%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 95.71% 91.65%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.35% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.31% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.92% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.32% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.04% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.00% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.42% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.64% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.48% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.82% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.46% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.13% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.41% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL5028 O14672 ADAM10 82.43% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.83% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.63% 94.33%
CHEMBL2581 P07339 Cathepsin D 80.82% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.82% 95.50%

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.
Aesculus assamica

Cross-Links

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PubChem 6918671
LOTUS LTS0196041
wikiData Q105243005