PlantaeDB Logo
Login Sign-up

Neoansamycin C

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 06e6a661-ccfb-444f-8675-61c0100a2f52
Taxonomy Benzenoids > Tetralins
IUPAC Name (1S,3Z,8S,10S,11R,12S,15S)-12-butyl-4-ethyl-20-hydroxy-8-methoxy-10-methyl-2-oxa-14-azahexacyclo[13.7.1.01,10.03,21.011,15.017,22]tricosa-3,17(22),18,20-tetraene-9,13,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H35NO6/c1-5-7-10-17-23-27(3)25(33)19(35-4)11-8-9-15(6-2)22-20-18(31)13-12-16-21(20)29(27,36-22)14-28(23,24(16)32)30-26(17)34/h12-13,17,19,23,31H,5-11,14H2,1-4H3,(H,30,34)/b22-15-/t17-,19-,23+,27+,28-,29-/m0/s1
InChI Key TVWLZKQVVVHBBQ-XIKLHGGDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H35NO6
Molecular Weight 493.60 g/mol
Exact Mass 493.24643784 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.40
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
CHEBI:189214
(1S,3Z,8S,10S,11R,12S,15S)-12-butyl-4-ethyl-20-hydroxy-8-methoxy-10-methyl-2-oxa-14-azahexacyclo[13.7.1.01,10.03,21.011,15.017,22]tricosa-3,17(22),18,20-tetraene-9,13,16-trione

2D Structure

Top
2D Structure of Neoansamycin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 - 0.6043 60.43%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6608 66.08%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9193 91.93%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.7722 77.22%
P-glycoprotein inhibitior + 0.6939 69.39%
P-glycoprotein substrate + 0.7169 71.69%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition + 0.6372 63.72%
CYP2C9 inhibition - 0.7082 70.82%
CYP2C19 inhibition - 0.7003 70.03%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.6961 69.61%
CYP2C8 inhibition + 0.8191 81.91%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4628 46.28%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9485 94.85%
Skin irritation - 0.7349 73.49%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4218 42.18%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5332 53.32%
Acute Oral Toxicity (c) III 0.4549 45.49%
Estrogen receptor binding + 0.6952 69.52%
Androgen receptor binding + 0.7978 79.78%
Thyroid receptor binding + 0.5616 56.16%
Glucocorticoid receptor binding + 0.7995 79.95%
Aromatase binding + 0.7296 72.96%
PPAR gamma + 0.6481 64.81%
Honey bee toxicity - 0.8779 87.79%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9746 97.46%

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
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.84% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.90% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.76% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.97% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 94.72% 97.79%
CHEMBL1951 P21397 Monoamine oxidase A 94.22% 91.49%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.12% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.80% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 91.31% 93.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.83% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.72% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL240 Q12809 HERG 87.13% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.12% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.79% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.86% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.78% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.95% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.96% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.77% 91.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.74% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 81.39% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.62% 90.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.01% 83.00%

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 139588699
LOTUS LTS0079375
wikiData Q105265581