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Tetrocarcin F-1

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 69b6b9e9-1a07-41f0-acf4-4f4f059ff15d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl N-[(2R,3R,4S,6R)-6-[[(1R,5R,6S,7E,9R,11E,13R,16R,17R,18R,20R,21S,22R)-3-formyl-5,17,23-trihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
SMILES (Canonical) CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C(C=C(CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)O)C
SMILES (Isomeric) C[C@@H]1C[C@H]([C@H]([C@H]2[C@H]1[C@@]3([C@H](C=C2)/C(=C/C[C@H](/C(=C/[C@H]4[C@@H](C=C(C[C@]45C(=O)C(=C3O)C(=O)O5)C=O)O)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O)C
InChI InChI=1S/C41H54N2O13/c1-19-9-12-29(55-30-17-39(6,43(51)52)34(23(5)54-30)42-38(50)53-8)20(2)14-27-28(45)15-24(18-44)16-41(27)36(48)31(37(49)56-41)35(47)40(7)26(19)11-10-25-32(40)21(3)13-22(4)33(25)46/h9-11,14-15,18,21-23,25-30,32-34,45-47H,12-13,16-17H2,1-8H3,(H,42,50)/b19-9+,20-14+,35-31?/t21-,22-,23-,25-,26-,27+,28-,29-,30+,32+,33-,34+,39+,40+,41-/m1/s1
InChI Key VDDFIJNQPDATJC-CZDWBUHVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H54N2O13
Molecular Weight 782.90 g/mol
Exact Mass 782.36258978 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tetrocarcin F-1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9229 92.29%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3600 36.00%
OATP2B1 inhibitior - 0.8542 85.42%
OATP1B1 inhibitior + 0.7959 79.59%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8592 85.92%
P-glycoprotein inhibitior + 0.7588 75.88%
P-glycoprotein substrate + 0.8025 80.25%
CYP3A4 substrate + 0.7554 75.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.6741 67.41%
CYP2C9 inhibition - 0.6552 65.52%
CYP2C19 inhibition - 0.6161 61.61%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.6989 69.89%
CYP2C8 inhibition + 0.7885 78.85%
CYP inhibitory promiscuity - 0.6123 61.23%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Danger 0.4426 44.26%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.7503 75.03%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4396 43.96%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6293 62.93%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7374 73.74%
Acute Oral Toxicity (c) III 0.5339 53.39%
Estrogen receptor binding + 0.7882 78.82%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding + 0.5510 55.10%
Glucocorticoid receptor binding + 0.7704 77.04%
Aromatase binding + 0.6322 63.22%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.6085 60.85%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9816 98.16%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.66% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.88% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.18% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.72% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.84% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.79% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.33% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.79% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.09% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 86.88% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.57% 92.88%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.99% 98.11%
CHEMBL5028 O14672 ADAM10 83.24% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.48% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.36% 97.53%
CHEMBL340 P08684 Cytochrome P450 3A4 82.26% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.06% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.35% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.30% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.66% 93.56%

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 139589317
LOTUS LTS0231167
wikiData Q105284091