tubeimoside II

Details

Top
Internal ID 33d872f8-74bf-4072-a226-16b9c68ac2ff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
SMILES (Canonical) CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
SMILES (Isomeric) CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
InChI InChI=1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3
InChI Key GBWAAJJGXQJTTA-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C63H98O30
Molecular Weight 1335.40 g/mol
Exact Mass 1334.61429170 g/mol
Topological Polar Surface Area (TPSA) 465.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -3.71
H-Bond Acceptor 30
H-Bond Donor 15
Rotatable Bonds 4

Synonyms

Top
115810-12-3
7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
Tubeimoside-B
HY-N0891
AKOS037514871
CS-3734
NCGC00485987-01
MS-32121

2D Structure

Top
2D Structure of tubeimoside II

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8684 86.84%
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 + 0.8023 80.23%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9439 94.39%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.7571 75.71%
CYP3A4 substrate + 0.7492 74.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
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 + 0.7877 78.77%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7448 74.48%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.6696 66.96%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7302 73.02%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding + 0.6578 65.78%
Glucocorticoid receptor binding + 0.8049 80.49%
Aromatase binding + 0.6341 63.41%
PPAR gamma + 0.8309 83.09%
Honey bee toxicity - 0.6268 62.68%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5550 55.50%
Fish aquatic toxicity + 0.9585 95.85%

Targets

Top

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 98.30% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.32% 94.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.45% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.11% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.19% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.40% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.26% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.23% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.59% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.39% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.34% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.18% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.97% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.67% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.59% 94.00%
CHEMBL325 Q13547 Histone deacetylase 1 83.61% 95.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.32% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.67% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.62% 97.36%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.05% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.99% 91.07%
CHEMBL1871 P10275 Androgen Receptor 80.86% 96.43%
CHEMBL3401 O75469 Pregnane X receptor 80.47% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.18% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.04% 96.95%

Plants that contains it

Top
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.
Bolbostemma paniculatum

Cross-Links

Top
PubChem 14037387
LOTUS LTS0259804
wikiData Q105006117