PlantaeDB Logo
Login Sign-up

Trioxacarcin 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 d4daebbb-4408-422d-a5f9-312e6e4f2345
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [6-[[(6S,8S)-4-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),11,14,20-pentaen-16-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H56O22/c1-15-10-20-27(31(49)29-28(33(20)55-7)22(11-21(46)30(29)48)61-25-13-38(6,51)35(16(2)58-25)60-19(5)45)34-26(15)32(50)36-42(63-34,39(52,14-43)41(54,64-36)37(56-8)57-9)62-24-12-23(47)40(53,17(3)44)18(4)59-24/h10,16,18,21-25,32,35-37,43,46-47,49-54H,11-14H2,1-9H3/t16?,18?,21?,22?,23?,24?,25?,32?,35?,36-,38?,39?,40?,41+,42?/m0/s1
InChI Key NMAGTQYUIUDCEW-ZGZWJCMRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C42H56O22
Molecular Weight 912.90 g/mol
Exact Mass 912.32632341 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.93
H-Bond Acceptor 22
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Trioxacarcin F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7738 77.38%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5880 58.80%
OATP2B1 inhibitior - 0.8635 86.35%
OATP1B1 inhibitior + 0.8016 80.16%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate + 0.8332 83.32%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 0.8287 82.87%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.8137 81.37%
CYP2C9 inhibition - 0.9082 90.82%
CYP2C19 inhibition - 0.9244 92.44%
CYP2D6 inhibition - 0.9556 95.56%
CYP1A2 inhibition - 0.7903 79.03%
CYP2C8 inhibition + 0.7885 78.85%
CYP inhibitory promiscuity - 0.9375 93.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5943 59.43%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.8072 80.72%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.5491 54.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6715 67.15%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5256 52.56%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8138 81.38%
Acute Oral Toxicity (c) III 0.4907 49.07%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.7721 77.21%
Thyroid receptor binding + 0.5465 54.65%
Glucocorticoid receptor binding + 0.7838 78.38%
Aromatase binding + 0.6891 68.91%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.6314 63.14%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9191 91.91%

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 99.52% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.46% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.51% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.60% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.96% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.12% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.04% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.44% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.26% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.23% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.29% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 92.03% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.88% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.47% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.20% 96.21%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.18% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.62% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.67% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.03% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.09% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.66% 94.33%
CHEMBL2535 P11166 Glucose transporter 84.14% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.48% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.34% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.31% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.27% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.18% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.35% 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 139584937
LOTUS LTS0255472
wikiData Q77378596