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3,18,21,25-Tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-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 01be87a9-ce45-46ff-8402-2fee511e02c0
Taxonomy Benzenoids > Phenanthrenes and derivatives > Phenanthrols
IUPAC Name 3,18,21,25-tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
SMILES (Canonical) CC1CC23C(C(=C4C(=O)C=C(C5=C6C(=CC(=O)C7=C6C(=C(C(=C7O)OC)C(C2(C)O)(O1)O)C3=C54)OC)OC)O)OC
SMILES (Isomeric) CC1CC23C(C(=C4C(=O)C=C(C5=C6C(=CC(=O)C7=C6C(=C(C(=C7O)OC)C(C2(C)O)(O1)O)C3=C54)OC)OC)O)OC
InChI InChI=1S/C30H28O11/c1-10-9-29-22-20-16(25(34)27(29)40-6)12(32)8-14(38-4)18(20)17-13(37-3)7-11(31)15-19(17)21(22)23(26(39-5)24(15)33)30(36,41-10)28(29,2)35/h7-8,10,27,33-36H,9H2,1-6H3
InChI Key UQNLULJBEWDSPV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28O11
Molecular Weight 564.50 g/mol
Exact Mass 564.16316171 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,18,21,25-Tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9580 95.80%
Caco-2 - 0.6389 63.89%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5905 59.05%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.8895 88.95%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8535 85.35%
P-glycoprotein inhibitior + 0.6673 66.73%
P-glycoprotein substrate - 0.5210 52.10%
CYP3A4 substrate + 0.6835 68.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8514 85.14%
CYP3A4 inhibition - 0.8486 84.86%
CYP2C9 inhibition - 0.7516 75.16%
CYP2C19 inhibition - 0.6948 69.48%
CYP2D6 inhibition - 0.8562 85.62%
CYP1A2 inhibition + 0.6346 63.46%
CYP2C8 inhibition + 0.6287 62.87%
CYP inhibitory promiscuity - 0.8575 85.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5648 56.48%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8325 83.25%
Skin irritation - 0.7069 70.69%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis + 0.7286 72.86%
Human Ether-a-go-go-Related Gene inhibition - 0.5612 56.12%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5553 55.53%
skin sensitisation - 0.8290 82.90%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6837 68.37%
Acute Oral Toxicity (c) I 0.4277 42.77%
Estrogen receptor binding + 0.7743 77.43%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding + 0.5177 51.77%
Glucocorticoid receptor binding + 0.7266 72.66%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.7692 76.92%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9940 99.40%

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 99.14% 91.11%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 93.25% 92.68%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.95% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.38% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.44% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.28% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.59% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.29% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.34% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.09% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.88% 94.42%
CHEMBL340 P08684 Cytochrome P450 3A4 83.56% 91.19%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.95% 94.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.44% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.99% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.82% 94.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.64% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.54% 97.14%

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 136207816
LOTUS LTS0247385
wikiData Q104198681