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ardisiamamillosede 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 47f09306-216c-4b2d-94d9-712e282a9811
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8C[C@@](CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,9-22H2,1-7H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49-,50-,51+,52+,53+/m0/s1
InChI Key FUEJSDQPLRTIHO-BVWKTBKYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H88O22
Molecular Weight 1077.30 g/mol
Exact Mass 1076.57672443 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -1.95
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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ardisiamamillosede C
CHEMBL426381

2D Structure

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2D Structure of ardisiamamillosede C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8897 88.97%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7741 77.41%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8213 82.13%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate - 0.5521 55.21%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.7528 75.28%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7806 78.06%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8552 85.52%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8865 88.65%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.8222 82.22%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding - 0.5052 50.52%
Glucocorticoid receptor binding + 0.6874 68.74%
Aromatase binding + 0.6586 65.86%
PPAR gamma + 0.7889 78.89%
Honey bee toxicity - 0.6195 61.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9174 91.74%

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 97.05% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.94% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.72% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.10% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.61% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.72% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.78% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.44% 94.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.53% 94.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.22% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.09% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.31% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.31% 86.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.60% 89.67%
CHEMBL1937 Q92769 Histone deacetylase 2 81.15% 94.75%
CHEMBL5028 O14672 ADAM10 80.89% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.10% 89.44%

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.
Ardisia japonica
Ardisia mamillata

Cross-Links

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PubChem 44419578
NPASS NPC123796
LOTUS LTS0096611
wikiData Q105001634