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Penicisteroid 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 8bc3cb93-55a0-4ea2-a33a-f9bae686e4f3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [(3S,5R,6R,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,6,7,11-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILES (Canonical) CC(C)C(C)C=CC(C)C1C(CC2C1(CC(C3C2C(C(C4(C3(CCC(C4)O)C)O)O)O)O)C)OC(=O)C
SMILES (Isomeric) C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)O)C)OC(=O)C
InChI InChI=1S/C30H50O7/c1-15(2)16(3)8-9-17(4)24-22(37-18(5)31)12-20-23-25(21(33)14-28(20,24)6)29(7)11-10-19(32)13-30(29,36)27(35)26(23)34/h8-9,15-17,19-27,32-36H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-/m0/s1
InChI Key HFUCIIVEICGGNB-SUDBBCPOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H50O7
Molecular Weight 522.70 g/mol
Exact Mass 522.35565393 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Penicisteroid F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9630 96.30%
Caco-2 - 0.7690 76.90%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7696 76.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.7988 79.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.5836 58.36%
P-glycoprotein inhibitior - 0.5092 50.92%
P-glycoprotein substrate + 0.5142 51.42%
CYP3A4 substrate + 0.7273 72.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.8127 81.27%
CYP2C9 inhibition - 0.7999 79.99%
CYP2C19 inhibition - 0.7343 73.43%
CYP2D6 inhibition - 0.9635 96.35%
CYP1A2 inhibition - 0.7233 72.33%
CYP2C8 inhibition + 0.5199 51.99%
CYP inhibitory promiscuity - 0.9623 96.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6571 65.71%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9418 94.18%
Skin irritation + 0.6090 60.90%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7786 77.86%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7860 78.60%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5544 55.44%
Acute Oral Toxicity (c) I 0.5058 50.58%
Estrogen receptor binding + 0.7490 74.90%
Androgen receptor binding + 0.7010 70.10%
Thyroid receptor binding - 0.4879 48.79%
Glucocorticoid receptor binding + 0.5552 55.52%
Aromatase binding + 0.6295 62.95%
PPAR gamma + 0.5996 59.96%
Honey bee toxicity - 0.6351 63.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9923 99.23%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.27% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.44% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.65% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.61% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 90.29% 95.93%
CHEMBL2581 P07339 Cathepsin D 89.61% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.42% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.21% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.97% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.97% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.90% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.48% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.26% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.06% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.83% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.43% 96.77%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.80% 94.97%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.32% 94.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.81% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.73% 94.62%
CHEMBL5028 O14672 ADAM10 82.72% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.04% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.79% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.31% 96.21%

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 146682902
LOTUS LTS0043257
wikiData Q105027544