PlantaeDB Logo
Login Sign-up

fomitoside F

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 1db78481-3a69-4d37-b8ab-f259c333c1fc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
SMILES (Canonical) CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O)C
SMILES (Isomeric) CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C
InChI InChI=1S/C37H58O8/c1-21(2)10-9-11-23(32(42)45-33-31(41)30(40)27(39)20-43-33)24-14-18-37(8)26-12-13-28-34(4,5)29(44-22(3)38)16-17-35(28,6)25(26)15-19-36(24,37)7/h10,23-24,27-31,33,39-41H,9,11-20H2,1-8H3/t23-,24-,27-,28+,29-,30+,31-,33+,35-,36-,37+/m1/s1
InChI Key NLXRBHRYKXMKNJ-UHWFYCGOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C37H58O8
Molecular Weight 630.80 g/mol
Exact Mass 630.41316880 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.01
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
CHEMBL506367
CHEBI:65904
1-O-[(3alpha)-3-acetoxy-21-oxolanosta-8,24-dien-21-yl]-beta-D-xylopyranose
3alpha-acetoxylanosta-8,24-dien-21-oic acid 21-O-beta-D-xylopyranoside
BDBM50292592
Q27134397
[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate

2D Structure

Top
2D Structure of fomitoside F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9076 90.76%
Caco-2 - 0.8382 83.82%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8770 87.70%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior - 0.4627 46.27%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6350 63.50%
BSEP inhibitior + 0.7236 72.36%
P-glycoprotein inhibitior + 0.7875 78.75%
P-glycoprotein substrate - 0.5747 57.47%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.8342 83.42%
CYP2C9 inhibition - 0.7880 78.80%
CYP2C19 inhibition - 0.9073 90.73%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.8491 84.91%
CYP2C8 inhibition + 0.6482 64.82%
CYP inhibitory promiscuity - 0.9289 92.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6859 68.59%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9240 92.40%
Skin irritation + 0.5573 55.73%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5678 56.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4347 43.47%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6607 66.07%
skin sensitisation - 0.9050 90.50%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6367 63.67%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.7030 70.30%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding - 0.5430 54.30%
Glucocorticoid receptor binding + 0.7576 75.76%
Aromatase binding + 0.7159 71.59%
PPAR gamma + 0.6347 63.47%
Honey bee toxicity - 0.6568 65.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9862 98.62%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.91% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.34% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.30% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.74% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.69% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.28% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.96% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.76% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.58% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.85% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.64% 82.50%
CHEMBL5028 O14672 ADAM10 83.53% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.26% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.32% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.85% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.46% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.26% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.67% 95.89%

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 11377137
LOTUS LTS0248526
wikiData Q27134397