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rubianoside 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 0acf3d11-94d6-4849-802e-61f111b9a8a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetate
SMILES (Canonical) CC(C)C1CC2C3C1(CCC4(C3(CC=C5C4C(CC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2
SMILES (Isomeric) CC(C)[C@@H]1C[C@H]2[C@H]3[C@]1(CC[C@@]4([C@@]3(CC=C5[C@H]4[C@H](C[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2
InChI InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38+/m0/s1
InChI Key NCVHJBCXBZFWRS-BGKZYWRXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H60O10
Molecular Weight 676.90 g/mol
Exact Mass 676.41864811 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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CHEMBL445475

2D Structure

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2D Structure of rubianoside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8593 85.93%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8457 84.57%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6879 68.79%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate + 0.6095 60.95%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8796 87.96%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.6600 66.00%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9217 92.17%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6757 67.57%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6100 61.00%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.6509 65.09%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding - 0.5840 58.40%
Glucocorticoid receptor binding + 0.6260 62.60%
Aromatase binding + 0.6743 67.43%
PPAR gamma + 0.6909 69.09%
Honey bee toxicity - 0.6490 64.90%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6855 68.55%
Fish aquatic toxicity + 0.9565 95.65%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.04% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.73% 91.24%
CHEMBL2996 Q05655 Protein kinase C delta 91.67% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.89% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.78% 97.28%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.72% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.29% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.05% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.93% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.66% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.07% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.49% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.24% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.17% 95.89%
CHEMBL5028 O14672 ADAM10 84.01% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.96% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.94% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.34% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.82% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.56% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.47% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.42% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.39% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.09% 98.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.40% 94.08%

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.
Rubia yunnanensis

Cross-Links

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PubChem 21629628
NPASS NPC144068
LOTUS LTS0061459
wikiData Q105177381