Microfokienoxane C

Details

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Internal ID 908c25cd-4717-454e-b730-02cb1398de04
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4S,5R,8R,9R,10S,13R,14R,17S,18R,19S,20R)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-16-one
SMILES (Canonical) CC1CCC23CCC4(C5(CCC6C(C5CC(=O)C4(C2C1C)OC3)(CCC(C6(C)CO)O)C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC(=O)[C@@]4([C@@H]2[C@H]1C)OC3)(CC[C@@H]([C@@]6(C)CO)O)C)C)C
InChI InChI=1S/C30H48O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-22,24,31-32H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,24-,25+,26+,27-,28+,29-,30+/m1/s1
InChI Key PTIQAACUMWJTON-YIZGAZDMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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MICROFOKIENOXANE C
CHEMBL463794

2D Structure

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2D Structure of Microfokienoxane C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9372 93.72%
Caco-2 - 0.5209 52.09%
Blood Brain Barrier + 0.6135 61.35%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5642 56.42%
OATP2B1 inhibitior - 0.5765 57.65%
OATP1B1 inhibitior + 0.8887 88.87%
OATP1B3 inhibitior + 0.9653 96.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6210 62.10%
BSEP inhibitior + 0.7934 79.34%
P-glycoprotein inhibitior - 0.6804 68.04%
P-glycoprotein substrate - 0.5989 59.89%
CYP3A4 substrate + 0.6856 68.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7691 76.91%
CYP3A4 inhibition - 0.7963 79.63%
CYP2C9 inhibition - 0.7908 79.08%
CYP2C19 inhibition - 0.7926 79.26%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.8657 86.57%
CYP2C8 inhibition - 0.6167 61.67%
CYP inhibitory promiscuity - 0.9305 93.05%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6485 64.85%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.6074 60.74%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4691 46.91%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6318 63.18%
skin sensitisation - 0.9221 92.21%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5807 58.07%
Acute Oral Toxicity (c) III 0.4749 47.49%
Estrogen receptor binding + 0.7425 74.25%
Androgen receptor binding + 0.7927 79.27%
Thyroid receptor binding + 0.5526 55.26%
Glucocorticoid receptor binding + 0.7808 78.08%
Aromatase binding + 0.7519 75.19%
PPAR gamma + 0.5992 59.92%
Honey bee toxicity - 0.8121 81.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8208 82.08%

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
CHEMBL1937 Q92769 Histone deacetylase 2 90.79% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.35% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.16% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 88.28% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.93% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.67% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.77% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.23% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.96% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.90% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.03% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.54% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.44% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.81% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.13% 90.71%

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.
Microtropis fokienensis

Cross-Links

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PubChem 44559115
NPASS NPC105895
LOTUS LTS0162612
wikiData Q105214673