PlantaeDB Logo
Login Sign-up

[3-carbamoyl-8-[5-[(Z)-2-ethylbut-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]-4,6,7-trihydroxy-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate

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 c3fecb4b-e2a5-41d7-a800-622691e898df
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name [3-carbamoyl-8-[5-[(Z)-2-ethylbut-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]-4,6,7-trihydroxy-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate
SMILES (Canonical) CCC(=CC)C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(C4CC5C(C(=O)C(=C(C5(C(=O)C4=C3O)OC)O)C(=O)N)OC(=O)C6=CC=CC=C6O)(C)OC)O)C
SMILES (Isomeric) CC/C(=C/C)/C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(C4CC5C(C(=O)C(=C(C5(C(=O)C4=C3O)OC)O)C(=O)N)OC(=O)C6=CC=CC=C6O)(C)OC)O)C
InChI InChI=1S/C41H45NO15/c1-7-18(8-2)38(51)56-33-17(3)55-26(16-25(33)44)20-13-14-21-27(30(20)45)31(46)28-22(40(21,4)53-5)15-23-34(57-39(52)19-11-9-10-12-24(19)43)32(47)29(37(42)50)36(49)41(23,54-6)35(28)48/h7,9-14,17,22-23,25-26,33-34,43-46,49H,8,15-16H2,1-6H3,(H2,42,50)/b18-7-
InChI Key IAVBEZSSGOGPSI-WSVATBPTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C41H45NO15
Molecular Weight 791.80 g/mol
Exact Mass 791.27891973 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.42
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3-carbamoyl-8-[5-[(Z)-2-ethylbut-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]-4,6,7-trihydroxy-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9432 94.32%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4069 40.69%
OATP2B1 inhibitior - 0.5696 56.96%
OATP1B1 inhibitior + 0.8096 80.96%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9220 92.20%
P-glycoprotein inhibitior + 0.7665 76.65%
P-glycoprotein substrate + 0.7947 79.47%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.6478 64.78%
CYP2C9 inhibition - 0.6773 67.73%
CYP2C19 inhibition - 0.7160 71.60%
CYP2D6 inhibition - 0.8966 89.66%
CYP1A2 inhibition - 0.7855 78.55%
CYP2C8 inhibition + 0.7537 75.37%
CYP inhibitory promiscuity - 0.5691 56.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4613 46.13%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9102 91.02%
Skin irritation - 0.7724 77.24%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5356 53.56%
Human Ether-a-go-go-Related Gene inhibition + 0.6543 65.43%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8568 85.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8360 83.60%
Acute Oral Toxicity (c) III 0.4860 48.60%
Estrogen receptor binding + 0.8517 85.17%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding + 0.5921 59.21%
Glucocorticoid receptor binding + 0.8075 80.75%
Aromatase binding + 0.7204 72.04%
PPAR gamma + 0.7723 77.23%
Honey bee toxicity - 0.6974 69.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9222 92.22%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.84% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.78% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.29% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.97% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.08% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.14% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.60% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.13% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.09% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.85% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.89% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.86% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.25% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.03% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.62% 97.25%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.90% 83.10%
CHEMBL3401 O75469 Pregnane X receptor 86.24% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 85.37% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 84.27% 95.93%
CHEMBL2535 P11166 Glucose transporter 83.11% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.03% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.75% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.69% 91.49%
CHEMBL4422 O14842 Free fatty acid receptor 1 82.46% 93.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.23% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.95% 92.62%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.36% 95.64%
CHEMBL4208 P20618 Proteasome component C5 80.10% 90.00%

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 54686930
LOTUS LTS0161166
wikiData Q77386714