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Antcin 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

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Internal ID d68ce511-0b10-4c2f-b80c-e5fa2ee97822
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name 6-[(4S,7S)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical) CC1C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3=CCC4C(C)CCC(=C)C(C)C(=O)O)C)O
SMILES (Isomeric) C[C@H]1C2C[C@@H](C3=C(C2(CCC1=O)C)C(=O)CC4(C3=CCC4C(C)CCC(=C)C(C)C(=O)O)C)O
InChI InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h10,16-19,21,23,31H,1,7-9,11-14H2,2-6H3,(H,33,34)/t16?,17?,18-,19?,21?,23-,28?,29?/m0/s1
InChI Key ZPSJWLSADLCKBZ-UGBDMSRZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O5
Molecular Weight 468.60 g/mol
Exact Mass 468.28757437 g/mol
Topological Polar Surface Area (TPSA) 91.70 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.29
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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6-[(4S,7S)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
6-((4S,7S)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
RefChem:112977
CHEBI:202497

2D Structure

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2D Structure of Antcin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 - 0.5553 55.53%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior - 0.2134 21.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior + 0.7800 78.00%
P-glycoprotein inhibitior + 0.5722 57.22%
P-glycoprotein substrate - 0.5609 56.09%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.7333 73.33%
CYP2C9 inhibition - 0.9440 94.40%
CYP2C19 inhibition - 0.9651 96.51%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.8937 89.37%
CYP2C8 inhibition + 0.5265 52.65%
CYP inhibitory promiscuity - 0.9118 91.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6749 67.49%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9541 95.41%
Skin irritation + 0.7865 78.65%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3784 37.84%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5953 59.53%
skin sensitisation - 0.7572 75.72%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7853 78.53%
Acute Oral Toxicity (c) III 0.7346 73.46%
Estrogen receptor binding + 0.7452 74.52%
Androgen receptor binding + 0.7000 70.00%
Thyroid receptor binding + 0.6472 64.72%
Glucocorticoid receptor binding + 0.8102 81.02%
Aromatase binding + 0.6874 68.74%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7570 75.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7090 70.90%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.81% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.22% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL4072 P07858 Cathepsin B 91.71% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.02% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.76% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.59% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.34% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 85.36% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.30% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.53% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.00% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.91% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.76% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.63% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.14% 90.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.82% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.54% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.34% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.27% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.10% 95.56%
CHEMBL5028 O14672 ADAM10 81.07% 97.50%

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 139584571
LOTUS LTS0053478
wikiData Q77371732