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7-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-hydroxy-1,3,3,5a,7,9b-hexamethyl-5-oxospiro[4,8,9,9a-tetrahydro-3aH-benzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

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 832eab64-1b47-4b65-8cb8-b5c97431e4fd
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 7-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-hydroxy-1,3,3,5a,7,9b-hexamethyl-5-oxospiro[4,8,9,9a-tetrahydro-3aH-benzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
SMILES (Canonical) CC1(C2CC(=O)C3(C(C2(C(O1)(C)O)C)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
SMILES (Isomeric) CC1(C2CC(=O)C3(C(C2(C(O1)(C)O)C)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
InChI InChI=1S/C31H44O13/c1-26(2)17-11-18(33)29(5)16(28(17,4)30(6,39)44-26)7-9-27(3,31(29)23(43-31)24(37)38)22(14-8-10-40-13-14)42-25-21(36)20(35)19(34)15(12-32)41-25/h8,10,13,15-17,19-23,25,32,34-36,39H,7,9,11-12H2,1-6H3,(H,37,38)
InChI Key QNZKMXZEWFNNMW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O13
Molecular Weight 624.70 g/mol
Exact Mass 624.27819145 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-hydroxy-1,3,3,5a,7,9b-hexamethyl-5-oxospiro[4,8,9,9a-tetrahydro-3aH-benzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6750 67.50%
Caco-2 - 0.8429 84.29%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7964 79.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7812 78.12%
OATP1B3 inhibitior + 0.9045 90.45%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.6827 68.27%
P-glycoprotein inhibitior + 0.6739 67.39%
P-glycoprotein substrate + 0.5420 54.20%
CYP3A4 substrate + 0.6989 69.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.6090 60.90%
CYP2C9 inhibition - 0.7557 75.57%
CYP2C19 inhibition - 0.8565 85.65%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.8375 83.75%
CYP2C8 inhibition + 0.5421 54.21%
CYP inhibitory promiscuity - 0.9080 90.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6366 63.66%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.7176 71.76%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6639 66.39%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7342 73.42%
Acute Oral Toxicity (c) I 0.3980 39.80%
Estrogen receptor binding + 0.7184 71.84%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding - 0.4871 48.71%
Glucocorticoid receptor binding + 0.7247 72.47%
Aromatase binding + 0.7155 71.55%
PPAR gamma + 0.6799 67.99%
Honey bee toxicity - 0.7457 74.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.9455 94.55%

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 97.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.11% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.99% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.36% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.54% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.43% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.17% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.81% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.28% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.82% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.90% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.07% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.12% 99.23%
CHEMBL5028 O14672 ADAM10 81.38% 97.50%
CHEMBL3524 P56524 Histone deacetylase 4 80.90% 92.97%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.66% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.51% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.17% 100.00%

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 163007786
LOTUS LTS0208488
wikiData Q105224739