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Citreohybridonol

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 84a52798-2e2b-430c-8108-c69eac3f7be5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name methyl (1R,2S,5R,9R,10S,12S,15S)-15-acetyloxy-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
SMILES (Canonical) CC1=CC2C(CC3C4C2(CCC(C4(C)C)OC(=O)C)C(=O)O3)(C5(C1(C(=C(C5=O)C)O)C)C(=O)OC)C
SMILES (Isomeric) CC1=C[C@H]2[C@](C[C@H]3C4[C@]2(CC[C@@H](C4(C)C)OC(=O)C)C(=O)O3)([C@]5([C@@]1(C(=C(C5=O)C)O)C)C(=O)OC)C
InChI InChI=1S/C28H36O8/c1-13-11-17-25(6,28(23(33)34-8)21(31)14(2)20(30)26(13,28)7)12-16-19-24(4,5)18(35-15(3)29)9-10-27(17,19)22(32)36-16/h11,16-19,30H,9-10,12H2,1-8H3/t16-,17-,18-,19?,25-,26-,27+,28+/m0/s1
InChI Key MYLOBISKHDRNEW-USNZOBNTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O8
Molecular Weight 500.60 g/mol
Exact Mass 500.24101810 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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methyl (1R,2S,5R,9R,10S,12S,15S)-15-acetyloxy-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo(10.5.2.01,13.02,10.05,9)nonadeca-3,6-diene-9-carboxylate
methyl (1R,2S,5R,9R,10S,12S,15S)-15-acetyloxy-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
RefChem:126535
CHEBI:218826

2D Structure

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2D Structure of Citreohybridonol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.5912 59.12%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7191 71.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8344 83.44%
OATP1B3 inhibitior + 0.8851 88.51%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8979 89.79%
P-glycoprotein inhibitior + 0.6827 68.27%
P-glycoprotein substrate - 0.5941 59.41%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8972 89.72%
CYP3A4 inhibition - 0.7586 75.86%
CYP2C9 inhibition - 0.7798 77.98%
CYP2C19 inhibition - 0.8491 84.91%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.6251 62.51%
CYP2C8 inhibition + 0.5762 57.62%
CYP inhibitory promiscuity - 0.9194 91.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5506 55.06%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8538 85.38%
Skin irritation - 0.5698 56.98%
Skin corrosion - 0.8919 89.19%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6251 62.51%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7461 74.61%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7867 78.67%
Acute Oral Toxicity (c) III 0.3077 30.77%
Estrogen receptor binding + 0.8398 83.98%
Androgen receptor binding + 0.7201 72.01%
Thyroid receptor binding + 0.7057 70.57%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding + 0.7701 77.01%
PPAR gamma + 0.7174 71.74%
Honey bee toxicity - 0.7313 73.13%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9829 98.29%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.81% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.31% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.29% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.28% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.92% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.79% 90.93%
CHEMBL340 P08684 Cytochrome P450 3A4 85.33% 91.19%
CHEMBL4072 P07858 Cathepsin B 83.83% 93.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.60% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.22% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.98% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.68% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.70% 100.00%
CHEMBL5028 O14672 ADAM10 80.50% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101252260
LOTUS LTS0255633
wikiData Q105175014