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6,8,13-Trihydroxy-9-[(5-hydroxy-6-methyloxan-2-yl)oxy]-5,15-dimethyl-3,3a,5,8,9,10,11,13b-octahydro-2H-11,8-(epoxymethano)anthra[2,3-d]furo[3,2-b]pyran-2,7,12-trione

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 5ae0ff5e-afdb-47af-a849-6816201435a9
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 5,15,19-trihydroxy-23-(5-hydroxy-6-methyloxan-2-yl)oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,31,33,35H,4-7H2,1-3H3
InChI Key BTPKXZZBYVSYNL-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H30O12
Molecular Weight 558.50 g/mol
Exact Mass 558.17372639 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.41
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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SCHEMBL17888042
SCHEMBL28180506
DTXSID20941729
6,8,13-Trihydroxy-9-[(5-hydroxy-6-methyloxan-2-yl)oxy]-5,15-dimethyl-3,3a,5,8,9,10,11,13b-octahydro-2H-11,8-(epoxymethano)anthra[2,3-d]furo[3,2-b]pyran-2,7,12-trione

2D Structure

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2D Structure of 6,8,13-Trihydroxy-9-[(5-hydroxy-6-methyloxan-2-yl)oxy]-5,15-dimethyl-3,3a,5,8,9,10,11,13b-octahydro-2H-11,8-(epoxymethano)anthra[2,3-d]furo[3,2-b]pyran-2,7,12-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 - 0.7787 77.87%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8139 81.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8433 84.33%
OATP1B3 inhibitior - 0.2862 28.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6932 69.32%
P-glycoprotein inhibitior - 0.4371 43.71%
P-glycoprotein substrate + 0.5466 54.66%
CYP3A4 substrate + 0.6768 67.68%
CYP2C9 substrate - 0.8101 81.01%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition - 0.8212 82.12%
CYP2C9 inhibition - 0.7790 77.90%
CYP2C19 inhibition - 0.8596 85.96%
CYP2D6 inhibition - 0.9100 91.00%
CYP1A2 inhibition - 0.5802 58.02%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8676 86.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4848 48.48%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.6073 60.73%
Skin corrosion - 0.9036 90.36%
Ames mutagenesis + 0.5147 51.47%
Human Ether-a-go-go-Related Gene inhibition - 0.5953 59.53%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.7938 79.38%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5513 55.13%
Acute Oral Toxicity (c) I 0.4682 46.82%
Estrogen receptor binding + 0.7673 76.73%
Androgen receptor binding + 0.6868 68.68%
Thyroid receptor binding - 0.6457 64.57%
Glucocorticoid receptor binding + 0.8086 80.86%
Aromatase binding + 0.5797 57.97%
PPAR gamma + 0.6386 63.86%
Honey bee toxicity - 0.8034 80.34%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9825 98.25%

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 97.34% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 95.61% 98.03%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.53% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.20% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.23% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.05% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 89.81% 97.79%
CHEMBL3045 P05771 Protein kinase C beta 88.69% 97.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.66% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.40% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.14% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.96% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.90% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.77% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.55% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.84% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.89% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.28% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.52% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.38% 91.19%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.05% 92.50%

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 197990
LOTUS LTS0077486
wikiData Q105101555