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ansacarbamitocin E

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

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Internal ID 9428011e-f40d-45bc-bfc4-e46aac8b9d00
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides
IUPAC Name [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-9-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-methylcarbamate
SMILES (Canonical) CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)O)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)NC)C5C(C(C(C(O5)CO)O)OC)O)C)OC)(NC(=O)O2)O
SMILES (Isomeric) C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)O)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)NC)[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)OC)O)\C)OC)(NC(=O)O2)O
InChI InChI=1S/C35H48ClN3O14/c1-16-8-7-9-23(48-5)35(47)14-21(51-33(46)38-35)17(2)30-34(3,53-30)24(52-32(45)37-4)13-25(42)39(19-11-18(10-16)12-20(41)26(19)36)31-28(44)29(49-6)27(43)22(15-40)50-31/h7-9,11-12,17,21-24,27-31,40-41,43-44,47H,10,13-15H2,1-6H3,(H,37,45)(H,38,46)/b9-7+,16-8+/t17-,21+,22+,23-,24+,27+,28+,29-,30+,31+,34+,35+/m1/s1
InChI Key AMRKIGVGIHRFNY-NFQBIXSCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48ClN3O14
Molecular Weight 770.20 g/mol
Exact Mass 769.2824809 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ansacarbamitocin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8753 87.53%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4880 48.80%
OATP2B1 inhibitior - 0.8522 85.22%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9389 93.89%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate + 0.7739 77.39%
CYP3A4 substrate + 0.7429 74.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.7803 78.03%
CYP2C9 inhibition - 0.7703 77.03%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.8712 87.12%
CYP1A2 inhibition - 0.8306 83.06%
CYP2C8 inhibition + 0.7365 73.65%
CYP inhibitory promiscuity - 0.7706 77.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4825 48.25%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7645 76.45%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6660 66.60%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5304 53.04%
skin sensitisation - 0.8357 83.57%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5608 56.08%
Acute Oral Toxicity (c) III 0.5794 57.94%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7213 72.13%
Thyroid receptor binding + 0.5772 57.72%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.6112 61.12%
PPAR gamma + 0.7946 79.46%
Honey bee toxicity - 0.5348 53.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9746 97.46%

Targets

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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
CHEMBL220 P22303 Acetylcholinesterase 99.86% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.05% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.60% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.43% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.45% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 92.92% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.98% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.84% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 91.58% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.86% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.60% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.30% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.12% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.07% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.08% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.65% 91.07%
CHEMBL4208 P20618 Proteasome component C5 87.27% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.86% 97.14%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.75% 85.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.79% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.26% 96.90%
CHEMBL2581 P07339 Cathepsin D 85.03% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.53% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.37% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.07% 97.25%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 81.04% 98.57%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.78% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 80.08% 92.50%

Plants that contains it

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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

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PubChem 101443100
LOTUS LTS0260419
wikiData Q77496968