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Toonaciliatavarin 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 bd54b91a-25b7-48c6-ae9a-03939cae91f9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(5R,7R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3O)C)C5CC(C(OC5)C(C)(C)O)O)C)C)(C)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(C[C@H]3O)C)[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C)C
InChI InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(38-16-18)29(4,5)37/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27-,30+,31+,32-/m1/s1
InChI Key SYXDKQWRJLIHHO-QGJRNOJXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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CHEMBL2035082

2D Structure

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2D Structure of Toonaciliatavarin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9655 96.55%
Caco-2 - 0.7929 79.29%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8218 82.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6892 68.92%
P-glycoprotein inhibitior + 0.6627 66.27%
P-glycoprotein substrate + 0.5912 59.12%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9039 90.39%
CYP3A4 inhibition - 0.7837 78.37%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.9164 91.64%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8759 87.59%
CYP2C8 inhibition + 0.6401 64.01%
CYP inhibitory promiscuity - 0.8641 86.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5771 57.71%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.5296 52.96%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6463 64.63%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5235 52.35%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6117 61.17%
Acute Oral Toxicity (c) I 0.7629 76.29%
Estrogen receptor binding + 0.7506 75.06%
Androgen receptor binding + 0.7045 70.45%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6487 64.87%
Aromatase binding + 0.6504 65.04%
PPAR gamma + 0.6765 67.65%
Honey bee toxicity - 0.6549 65.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9896 98.96%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.72% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.77% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.26% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.34% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.21% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.75% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.69% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.64% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 85.67% 91.19%
CHEMBL5028 O14672 ADAM10 85.50% 97.50%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.39% 88.84%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.35% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.02% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.49% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.43% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.10% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.05% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.41% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.90% 95.71%
CHEMBL259 P32245 Melanocortin receptor 4 80.65% 95.38%
CHEMBL2581 P07339 Cathepsin D 80.41% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.22% 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.
Toona ciliata

Cross-Links

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PubChem 57409758
NPASS NPC41405
ChEMBL CHEMBL2035082