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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-dien-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 e9573bd0-ae06-4e27-8d24-b4acc9d80431
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-dien-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H68O18/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/h6-9,14-15,21-24,27-34,36-40,42-45,52-53,55-60H,10-13,16-20H2,1-5H3
InChI Key ZQIVCSRXXQRQCY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H68O18
Molecular Weight 957.10 g/mol
Exact Mass 956.44056532 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -1.00
Atomic LogP (AlogP) 1.19
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-dien-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 + 0.9371 93.71%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9020 90.20%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.9899 98.99%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.7259 72.59%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.7725 77.25%
CYP2C9 inhibition - 0.8975 89.75%
CYP2C19 inhibition - 0.9252 92.52%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.9117 91.17%
CYP2C8 inhibition + 0.7257 72.57%
CYP inhibitory promiscuity - 0.9453 94.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4574 45.74%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9049 90.49%
Skin irritation + 0.5534 55.34%
Skin corrosion - 0.9088 90.88%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7680 76.80%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5575 55.75%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6048 60.48%
Acute Oral Toxicity (c) I 0.6196 61.96%
Estrogen receptor binding + 0.8281 82.81%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding + 0.5826 58.26%
Glucocorticoid receptor binding + 0.7643 76.43%
Aromatase binding + 0.5946 59.46%
PPAR gamma + 0.8146 81.46%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9860 98.60%

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 97.80% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.30% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.67% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.85% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.50% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.00% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.36% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.06% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.38% 95.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.30% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.27% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.95% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 88.65% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.64% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.31% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.59% 96.09%
CHEMBL4208 P20618 Proteasome component C5 83.82% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.05% 96.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.74% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.61% 91.07%

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.
There are no matching plants.

Cross-Links

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PubChem 162821186
LOTUS LTS0206045
wikiData Q105381495