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20,21,36-Trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-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 b838b211-bb4e-47a5-a42e-39231337b259
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H72O7/c1-28-23-39-49(5,27-37(28)58)17-20-55(11)47-46-45(41-31(4)43(60)36(57)26-35(41)50(47,6)18-21-53(39,55)9)63-44-30(3)32-13-15-52(8)34(33(32)25-38(44)62-46)14-16-54(10)40-24-29(2)42(59)48(61)51(40,7)19-22-56(52,54)12/h13-15,25-26,28-29,39-40,45-48,57,60-61H,16-24,27H2,1-12H3
InChI Key RIMKPMDQRONZDY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H72O7
Molecular Weight 857.20 g/mol
Exact Mass 856.52780463 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 12.40
Atomic LogP (AlogP) 11.92
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 20,21,36-Trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9637 96.37%
Caco-2 - 0.8388 83.88%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8300 83.00%
OATP2B1 inhibitior - 0.8656 86.56%
OATP1B1 inhibitior + 0.8171 81.71%
OATP1B3 inhibitior + 0.8750 87.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5321 53.21%
BSEP inhibitior + 0.9907 99.07%
P-glycoprotein inhibitior + 0.7844 78.44%
P-glycoprotein substrate + 0.7498 74.98%
CYP3A4 substrate + 0.7456 74.56%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.7626 76.26%
CYP3A4 inhibition - 0.8185 81.85%
CYP2C9 inhibition - 0.8209 82.09%
CYP2C19 inhibition - 0.7681 76.81%
CYP2D6 inhibition - 0.9070 90.70%
CYP1A2 inhibition + 0.5493 54.93%
CYP2C8 inhibition + 0.7972 79.72%
CYP inhibitory promiscuity - 0.9186 91.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6204 62.04%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.6359 63.59%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7138 71.38%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation - 0.8199 81.99%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9040 90.40%
Acute Oral Toxicity (c) III 0.4346 43.46%
Estrogen receptor binding + 0.8016 80.16%
Androgen receptor binding + 0.7839 78.39%
Thyroid receptor binding + 0.6185 61.85%
Glucocorticoid receptor binding + 0.8042 80.42%
Aromatase binding + 0.6953 69.53%
PPAR gamma + 0.7958 79.58%
Honey bee toxicity - 0.6622 66.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.93% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.35% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.79% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.31% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.18% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 93.98% 93.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.78% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.25% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.46% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.22% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.89% 91.07%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.30% 91.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.28% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.92% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.87% 99.15%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.49% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.98% 86.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.75% 95.34%
CHEMBL2581 P07339 Cathepsin D 86.72% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.32% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.32% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.14% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.78% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.74% 96.09%
CHEMBL259 P32245 Melanocortin receptor 4 84.59% 95.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.76% 99.17%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.51% 98.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.86% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.49% 94.45%

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 72823575
LOTUS LTS0081315
wikiData Q105236983