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Calicoferol A

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 778991fe-c3e6-4735-a31b-0116b312486a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3/b8-6+/t20-,23+,24-,25+,27-/m1/s1
InChI Key MDPPOIXSNMVHOD-FBPKMIEBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O2
Molecular Weight 396.60 g/mol
Exact Mass 396.302830514 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.88
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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(22E)-(8S)-3-hydroxy-9,10-seco-1,3,5(10),22-cholestatetraen-9-one
(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
(1R,3aS,4S,7aR)-4-(2-(5-hydroxy-2-methylphenyl)ethyl)-7a-methyl-1-((E,2R)-6-methylhept-3-en-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
RefChem:122956
LMST03020605
CHEMBL518060
CHEBI:187216
BDBM50358244

2D Structure

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2D Structure of Calicoferol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6460 64.60%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7410 74.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7950 79.50%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior + 0.8320 83.20%
P-glycoprotein substrate - 0.5713 57.13%
CYP3A4 substrate + 0.6882 68.82%
CYP2C9 substrate - 0.7522 75.22%
CYP2D6 substrate - 0.7489 74.89%
CYP3A4 inhibition - 0.8576 85.76%
CYP2C9 inhibition - 0.8662 86.62%
CYP2C19 inhibition - 0.6308 63.08%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition + 0.6988 69.88%
CYP2C8 inhibition + 0.6172 61.72%
CYP inhibitory promiscuity - 0.5267 52.67%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9771 97.71%
Skin irritation - 0.5528 55.28%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.6544 65.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7255 72.55%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5181 51.81%
skin sensitisation - 0.7623 76.23%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9225 92.25%
Acute Oral Toxicity (c) III 0.7506 75.06%
Estrogen receptor binding + 0.9286 92.86%
Androgen receptor binding + 0.7790 77.90%
Thyroid receptor binding + 0.7410 74.10%
Glucocorticoid receptor binding + 0.8066 80.66%
Aromatase binding + 0.6383 63.83%
PPAR gamma + 0.6847 68.47%
Honey bee toxicity - 0.8173 81.73%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL240 Q12809 HERG 97.63% 89.76%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.48% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.98% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.92% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.92% 97.09%
CHEMBL236 P41143 Delta opioid receptor 91.69% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.91% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 89.46% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.46% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.22% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.64% 96.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.94% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.72% 100.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.19% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.48% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 83.91% 95.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.61% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.60% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.38% 91.07%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.41% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.79% 96.47%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.64% 99.18%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.43% 91.71%
CHEMBL2535 P11166 Glucose transporter 80.82% 98.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.48% 85.31%

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 9547698
LOTUS LTS0247787
wikiData Q76403309