PlantaeDB Logo
Login Sign-up

Fomitoside D

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

Top
Internal ID e709a485-e0d2-49c1-a9d1-3d75a3572f30
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
SMILES (Canonical) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(COC5O)O)O
SMILES (Isomeric) CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O[C@@H]5[C@H]([C@@H](CO[C@H]5O)O)O
InChI InChI=1S/C36H56O7/c1-20(2)21(3)9-10-22(31(40)43-30-29(39)26(37)19-42-32(30)41)23-13-17-36(8)25-11-12-27-33(4,5)28(38)15-16-34(27,6)24(25)14-18-35(23,36)7/h20,22-23,26-27,29-30,32,37,39,41H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,29+,30-,32-,34-,35-,36+/m1/s1
InChI Key LSVNTCUAHYXDMK-QFKGRNORSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C36H56O7
Molecular Weight 600.80 g/mol
Exact Mass 600.40260412 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Fomitoside D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9346 93.46%
Caco-2 - 0.7471 74.71%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8500 85.00%
OATP2B1 inhibitior - 0.5681 56.81%
OATP1B1 inhibitior + 0.8038 80.38%
OATP1B3 inhibitior + 0.8421 84.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7100 71.00%
BSEP inhibitior - 0.6862 68.62%
P-glycoprotein inhibitior + 0.6986 69.86%
P-glycoprotein substrate + 0.5289 52.89%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8730 87.30%
CYP3A4 inhibition - 0.7683 76.83%
CYP2C9 inhibition - 0.7401 74.01%
CYP2C19 inhibition - 0.9013 90.13%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.8559 85.59%
CYP2C8 inhibition + 0.6446 64.46%
CYP inhibitory promiscuity - 0.9475 94.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7011 70.11%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9247 92.47%
Skin irritation + 0.5116 51.16%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.5332 53.32%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5694 56.94%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8010 80.10%
Acute Oral Toxicity (c) III 0.5219 52.19%
Estrogen receptor binding + 0.6668 66.68%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding - 0.5164 51.64%
Glucocorticoid receptor binding + 0.7261 72.61%
Aromatase binding + 0.6913 69.13%
PPAR gamma + 0.5495 54.95%
Honey bee toxicity - 0.7214 72.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9922 99.22%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.00% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.41% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.64% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.02% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 89.31% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.69% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.00% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.78% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.47% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.27% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.63% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.33% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.53% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.24% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.11% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.34% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.19% 98.33%
CHEMBL5028 O14672 ADAM10 80.94% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.93% 92.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.87% 96.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.22% 92.78%

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.
There are no matching plants.

Cross-Links

Top
PubChem 139586778
LOTUS LTS0233863
wikiData Q77514242