PlantaeDB Logo
Login Sign-up

Ferensimycin 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

Top
Internal ID da1dac72-a111-40b9-8e82-39fa64a0d3c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O10/c1-12-25(30-19(5)16-32(11,43-30)35(42)21(7)17-33(14-3,45-35)26(36)13-2)28(38)22(8)27(37)23(9)29-18(4)15-20(6)34(41,44-29)24(10)31(39)40/h18-27,29-30,36-37,41-42H,12-17H2,1-11H3,(H,39,40)/t18-,19-,20+,21+,22-,23-,24+,25-,26-,27+,29-,30-,32-,33+,34+,35+/m0/s1
InChI Key VXCHOKYIQWIIJX-BFXJAOHTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H62O10
Molecular Weight 642.90 g/mol
Exact Mass 642.43429817 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

Top
83852-60-2
Antibiotic 5057B
(2S)-2-Methyllysocellin
Lysocellin, 2-methyl-, (2S)-
DTXSID401003958
2-(6-{6-[5'-Ethyl-2'-hydroxy-5'-(1-hydroxypropyl)-2,3',4-trimethyl[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid

2D Structure

Top
2D Structure of Ferensimycin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8148 81.48%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7201 72.01%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.8596 85.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6706 67.06%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.5163 51.63%
CYP3A4 substrate + 0.6411 64.11%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.6462 64.62%
CYP2C9 inhibition - 0.8839 88.39%
CYP2C19 inhibition - 0.8578 85.78%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.5616 56.16%
CYP inhibitory promiscuity - 0.9541 95.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6421 64.21%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9207 92.07%
Skin irritation - 0.6455 64.55%
Skin corrosion - 0.8995 89.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4922 49.22%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5068 50.68%
skin sensitisation - 0.8712 87.12%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9228 92.28%
Acute Oral Toxicity (c) II 0.4222 42.22%
Estrogen receptor binding + 0.6678 66.78%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding - 0.5505 55.05%
Glucocorticoid receptor binding + 0.7531 75.31%
Aromatase binding + 0.7197 71.97%
PPAR gamma + 0.6549 65.49%
Honey bee toxicity - 0.7383 73.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9377 93.77%

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 97.82% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.29% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 96.31% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.66% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.44% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.65% 93.56%
CHEMBL206 P03372 Estrogen receptor alpha 91.73% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.47% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.26% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.81% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 90.45% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.84% 96.95%
CHEMBL2581 P07339 Cathepsin D 87.11% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.66% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.94% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.30% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.11% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.91% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.20% 83.82%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.05% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.00% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.88% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.98% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 80.69% 100.00%

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 163395
LOTUS LTS0104628
wikiData Q82998711