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15-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-6,8,12,14-tetrahydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyl-18-(4-oxocyclohexa-2,5-dien-1-ylidene)-19-oxapentacyclo[11.6.1.02,11.03,8.017,20]icosa-1,9,13(20),14,16-pentaen-4-one

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 288b7df4-2d05-4284-90c1-356d884005c9
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 15-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-6,8,12,14-tetrahydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyl-18-(4-oxocyclohexa-2,5-dien-1-ylidene)-19-oxapentacyclo[11.6.1.02,11.03,8.017,20]icosa-1,9,13(20),14,16-pentaen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H62O18/c1-21-30(52)10-12-37(62-21)68-50-35(54)19-48(5,59)20-49(50,60)15-14-27-41(50)47-39-29(46(67-47)25-6-8-26(51)9-7-25)16-28(45(58)40(39)44(27)57)33-18-34(43(56)24(4)61-33)66-36-13-11-32(22(2)63-36)65-38-17-31(53)42(55)23(3)64-38/h6-9,14-16,21-24,27,30-34,36-38,42-44,52-53,55-60H,10-13,17-20H2,1-5H3
InChI Key SJPYGPTYEPNHEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H62O18
Molecular Weight 951.00 g/mol
Exact Mass 950.39361512 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-6,8,12,14-tetrahydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyl-18-(4-oxocyclohexa-2,5-dien-1-ylidene)-19-oxapentacyclo[11.6.1.02,11.03,8.017,20]icosa-1,9,13(20),14,16-pentaen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9539 95.39%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7675 76.75%
OATP2B1 inhibitior - 0.8669 86.69%
OATP1B1 inhibitior + 0.8319 83.19%
OATP1B3 inhibitior + 0.8312 83.12%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.7796 77.96%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.7807 78.07%
CYP2C9 inhibition - 0.7878 78.78%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.7734 77.34%
CYP2C8 inhibition + 0.7805 78.05%
CYP inhibitory promiscuity - 0.8558 85.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4348 43.48%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.6473 64.73%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.5764 57.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7138 71.38%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5575 55.75%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6277 62.77%
Acute Oral Toxicity (c) II 0.4439 44.39%
Estrogen receptor binding + 0.8237 82.37%
Androgen receptor binding + 0.7700 77.00%
Thyroid receptor binding + 0.6089 60.89%
Glucocorticoid receptor binding + 0.7601 76.01%
Aromatase binding + 0.6280 62.80%
PPAR gamma + 0.8119 81.19%
Honey bee toxicity - 0.6350 63.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9962 99.62%

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 99.90% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.25% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 95.17% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.49% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 94.37% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.40% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.20% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.86% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.89% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.30% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.59% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.53% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.00% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.14% 93.04%
CHEMBL1871 P10275 Androgen Receptor 82.96% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.71% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.63% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.25% 95.83%
CHEMBL259 P32245 Melanocortin receptor 4 82.22% 95.38%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.22% 94.42%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.36% 95.58%

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 5388544
LOTUS LTS0199211
wikiData Q105254477