15-(Furan-3-yl)-3,4,10,13,20-pentahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one

Details

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Internal ID 03d92d5b-353f-4a0d-9227-b73f70b08692
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 15-(furan-3-yl)-3,4,10,13,20-pentahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one
SMILES (Canonical) CC12C=CC3(C(C1(C(C(=O)O2)O)O)(C4C(O3)C(C5(C(CC6C5(C4(C)O)O6)C7=COC=C7)C)O)C)O
SMILES (Isomeric) CC12C=CC3(C(C1(C(C(=O)O2)O)O)(C4C(O3)C(C5(C(CC6C5(C4(C)O)O6)C7=COC=C7)C)O)C)O
InChI InChI=1S/C25H30O10/c1-19-6-7-23(30)21(3,24(19,31)17(27)18(28)35-19)15-14(34-23)16(26)20(2)12(11-5-8-32-10-11)9-13-25(20,33-13)22(15,4)29/h5-8,10,12-17,26-27,29-31H,9H2,1-4H3
InChI Key HJPBFXRUKXPBFC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H30O10
Molecular Weight 490.50 g/mol
Exact Mass 490.18389715 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -0.28
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-(Furan-3-yl)-3,4,10,13,20-pentahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8706 87.06%
Caco-2 - 0.7916 79.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5936 59.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7452 74.52%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6894 68.94%
P-glycoprotein inhibitior - 0.5496 54.96%
P-glycoprotein substrate + 0.5706 57.06%
CYP3A4 substrate + 0.6729 67.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8555 85.55%
CYP3A4 inhibition + 0.5543 55.43%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.8393 83.93%
CYP2C8 inhibition + 0.4742 47.42%
CYP inhibitory promiscuity - 0.7718 77.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4523 45.23%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9269 92.69%
Skin irritation - 0.6493 64.93%
Skin corrosion - 0.8865 88.65%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4492 44.92%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.6075 60.75%
skin sensitisation - 0.8057 80.57%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6572 65.72%
Acute Oral Toxicity (c) III 0.3597 35.97%
Estrogen receptor binding + 0.8513 85.13%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.7071 70.71%
Glucocorticoid receptor binding + 0.7663 76.63%
Aromatase binding + 0.7703 77.03%
PPAR gamma + 0.5407 54.07%
Honey bee toxicity - 0.7730 77.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9385 93.85%

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 97.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.16% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.29% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.75% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.19% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.39% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.53% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.44% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.16% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.77% 95.89%

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.
Toona ciliata

Cross-Links

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PubChem 74833867
LOTUS LTS0104053
wikiData Q105029373