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Camphoratin H

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 13b88310-5aa6-492a-9d3d-95840a35b7b0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44O2/c1-17(2)18(3)8-9-19(4)22-12-13-24-21-10-11-23-20(5)25(30)14-15-28(23,6)27(21)26(31)16-29(22,24)7/h17,19-20,22-24H,3,8-16H2,1-2,4-7H3/t19-,20+,22-,23+,24+,28+,29-/m1/s1
InChI Key AYSIOTAFSDKQCL-TVLOBTIESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O2
Molecular Weight 424.70 g/mol
Exact Mass 424.334130642 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 7.30
Atomic LogP (AlogP) 7.33
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-3,11-dione
(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
RefChem:123152
CHEMBL1641971
CHEBI:70307
Q27138649

2D Structure

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2D Structure of Camphoratin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.6537 65.37%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6875 68.75%
OATP2B1 inhibitior - 0.7265 72.65%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior - 0.2313 23.13%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.8029 80.29%
P-glycoprotein inhibitior + 0.6745 67.45%
P-glycoprotein substrate - 0.7564 75.64%
CYP3A4 substrate + 0.6786 67.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8580 85.80%
CYP2C9 inhibition - 0.8619 86.19%
CYP2C19 inhibition - 0.5897 58.97%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.8888 88.88%
CYP2C8 inhibition - 0.6936 69.36%
CYP inhibitory promiscuity - 0.6729 67.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5497 54.97%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9168 91.68%
Skin irritation + 0.5141 51.41%
Skin corrosion - 0.9612 96.12%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5080 50.80%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5557 55.57%
skin sensitisation + 0.6825 68.25%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6819 68.19%
Acute Oral Toxicity (c) III 0.8155 81.55%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7268 72.68%
Thyroid receptor binding + 0.6713 67.13%
Glucocorticoid receptor binding + 0.8243 82.43%
Aromatase binding - 0.4866 48.66%
PPAR gamma + 0.5360 53.60%
Honey bee toxicity - 0.7164 71.64%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.01% 97.25%
CHEMBL4072 P07858 Cathepsin B 98.13% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.64% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.07% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.06% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.78% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.21% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.20% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.87% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 87.61% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 86.96% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.30% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.32% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.83% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.41% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.21% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.03% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.86% 96.43%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.91% 94.78%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.87% 96.47%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.73% 91.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.60% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 80.37% 94.75%

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 50900843
LOTUS LTS0184705
wikiData Q27138649