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(3S,4R,5S,6S,7R,11R,16R,17S,18R,19S,20S)-4,5,6,11,17,18,19,27-octahydroxy-23-(4-hydroxyphenyl)-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione

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 c1e80aba-aadb-495f-b0fc-249da992d4f9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
IUPAC Name (3S,4R,5S,6S,7R,11R,16R,17S,18R,19S,20S)-4,5,6,11,17,18,19,27-octahydroxy-23-(4-hydroxyphenyl)-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione
SMILES (Canonical) C1C(C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC4=[O+]C(=C(C=C34)OC5C(C(C(C(O5)COC1=O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O
SMILES (Isomeric) C1[C@H](C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=[O+]C(=C(C=C34)O[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)COC1=O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O
InChI InChI=1S/C31H32O18/c32-12-3-1-11(2-4-12)28-18-7-14-16(45-28)5-13(33)6-17(14)46-30-26(40)25(39)23(37)20(49-30)10-44-29(42)15(34)8-21(35)43-9-19-22(36)24(38)27(41)31(47-18)48-19/h1-7,15,19-20,22-27,30-31,34,36-41H,8-10H2,(H-,32,33)/p+1/t15-,19-,20-,22-,23-,24-,25+,26-,27+,30-,31-/m1/s1
InChI Key MDSZBCFPVUABGB-BKEBHKOFSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H33O18+
Molecular Weight 693.60 g/mol
Exact Mass 693.16668920 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.98
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4R,5S,6S,7R,11R,16R,17S,18R,19S,20S)-4,5,6,11,17,18,19,27-octahydroxy-23-(4-hydroxyphenyl)-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6488 64.88%
Caco-2 - 0.9094 90.94%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4923 49.23%
OATP2B1 inhibitior - 0.8423 84.23%
OATP1B1 inhibitior + 0.8735 87.35%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7933 79.33%
P-glycoprotein inhibitior + 0.5836 58.36%
P-glycoprotein substrate + 0.5132 51.32%
CYP3A4 substrate + 0.6369 63.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8363 83.63%
CYP3A4 inhibition - 0.9339 93.39%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.8544 85.44%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8750 87.50%
CYP2C8 inhibition + 0.7077 70.77%
CYP inhibitory promiscuity - 0.9853 98.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6742 67.42%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.8111 81.11%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7170 71.70%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8949 89.49%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.7207 72.07%
Acute Oral Toxicity (c) III 0.4225 42.25%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.6848 68.48%
Thyroid receptor binding - 0.5407 54.07%
Glucocorticoid receptor binding - 0.5388 53.88%
Aromatase binding + 0.5378 53.78%
PPAR gamma + 0.6795 67.95%
Honey bee toxicity - 0.6953 69.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9586 95.86%

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 98.32% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.14% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.12% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.98% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.06% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.69% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.57% 94.80%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 84.83% 95.48%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.82% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.54% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.88% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.92% 95.78%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.40% 97.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.05% 96.09%
CHEMBL3438 Q05513 Protein kinase C zeta 81.01% 88.48%
CHEMBL2535 P11166 Glucose transporter 80.77% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.67% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.61% 97.09%
CHEMBL242 Q92731 Estrogen receptor beta 80.02% 98.35%

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.
Dianthus caryophyllus

Cross-Links

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PubChem 163186909
LOTUS LTS0222886
wikiData Q105161940