PlantaeDB Logo
Login Sign-up

Versicoamid 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 b863314f-5605-4e27-9990-080d0264c706
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1R,2S,17S,19S)-14-hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3C(C56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)C8=C(C(=O)C=C(O8)CO)O)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)C8=C(C(=O)C=C(O8)CO)O)O)C
InChI InChI=1S/C32H33N3O8/c1-29(2)10-8-16-19(43-29)7-6-17-21-22(25-24(38)18(37)12-15(14-36)42-25)32-20(30(3,4)26(21)35(41)23(16)17)13-31(27(39)33-32)9-5-11-34(31)28(32)40/h6-8,10,12,20,22,36,38,41H,5,9,11,13-14H2,1-4H3,(H,33,39)/t20-,22+,31-,32+/m0/s1
InChI Key QISCZGTWNDVQJJ-BUTFLRKSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H33N3O8
Molecular Weight 587.60 g/mol
Exact Mass 587.22676502 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Versicoamid F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9512 95.12%
Caco-2 - 0.8397 83.97%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6741 67.41%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8217 82.17%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6537 65.37%
BSEP inhibitior + 0.8388 83.88%
P-glycoprotein inhibitior + 0.7021 70.21%
P-glycoprotein substrate + 0.7824 78.24%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate + 0.6028 60.28%
CYP2D6 substrate - 0.8578 85.78%
CYP3A4 inhibition + 0.7211 72.11%
CYP2C9 inhibition - 0.6291 62.91%
CYP2C19 inhibition - 0.6397 63.97%
CYP2D6 inhibition - 0.8234 82.34%
CYP1A2 inhibition - 0.8785 87.85%
CYP2C8 inhibition + 0.6861 68.61%
CYP inhibitory promiscuity - 0.5177 51.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5093 50.93%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.7730 77.30%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4668 46.68%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6303 63.03%
skin sensitisation - 0.8538 85.38%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9750 97.50%
Acute Oral Toxicity (c) III 0.6297 62.97%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.7691 76.91%
Thyroid receptor binding + 0.6379 63.79%
Glucocorticoid receptor binding + 0.7956 79.56%
Aromatase binding + 0.7484 74.84%
PPAR gamma + 0.6901 69.01%
Honey bee toxicity - 0.7262 72.62%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9355 93.55%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.60% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 99.60% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.34% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.32% 89.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 95.79% 95.34%
CHEMBL1937 Q92769 Histone deacetylase 2 95.57% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.35% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.13% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.99% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.90% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.38% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.19% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.14% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.89% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.71% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.09% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.76% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.18% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.16% 89.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.35% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.25% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.01% 90.08%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.17% 97.28%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.42% 98.00%

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 132571276
LOTUS LTS0271468
wikiData Q105221745