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Methyl 11-[(2,5,8,11,14,20-hexamethyl-7,17-dioxo-19-oxahexacyclo[12.9.0.02,11.05,10.015,21.018,20]tricosa-1(23),15,21-trien-18-yl)oxy]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

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 85bc643a-0c07-499a-b71e-c14181320b8f
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name methyl 11-[(2,5,8,11,14,20-hexamethyl-7,17-dioxo-19-oxahexacyclo[12.9.0.02,11.05,10.015,21.018,20]tricosa-1(23),15,21-trien-18-yl)oxy]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(57(34,12)66-58)65-39-27-36-45(33(2)46(39)62)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(63)64-13)17-16-48(43,3)18-22-55(42,56)10/h14-15,27-29,32,41,43,62H,16-26,30-31H2,1-13H3
InChI Key GXGZUOULORXKMU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C58H74O8
Molecular Weight 899.20 g/mol
Exact Mass 898.53836931 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 11.80
Atomic LogP (AlogP) 12.13
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 11-[(2,5,8,11,14,20-hexamethyl-7,17-dioxo-19-oxahexacyclo[12.9.0.02,11.05,10.015,21.018,20]tricosa-1(23),15,21-trien-18-yl)oxy]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.8383 83.83%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7148 71.48%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.8949 89.49%
MATE1 inhibitior - 0.5200 52.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.7706 77.06%
P-glycoprotein substrate + 0.7466 74.66%
CYP3A4 substrate + 0.7457 74.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
CYP3A4 inhibition - 0.7701 77.01%
CYP2C9 inhibition - 0.8143 81.43%
CYP2C19 inhibition - 0.6935 69.35%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition + 0.5744 57.44%
CYP2C8 inhibition + 0.8271 82.71%
CYP inhibitory promiscuity - 0.9270 92.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.6680 66.80%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7111 71.11%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6718 67.18%
skin sensitisation - 0.8120 81.20%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6475 64.75%
Acute Oral Toxicity (c) III 0.3592 35.92%
Estrogen receptor binding + 0.7346 73.46%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding + 0.6645 66.45%
Glucocorticoid receptor binding + 0.7809 78.09%
Aromatase binding + 0.6597 65.97%
PPAR gamma + 0.7874 78.74%
Honey bee toxicity - 0.6768 67.68%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9968 99.68%

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 98.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.27% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.45% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.04% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.69% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.11% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.99% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.93% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.67% 91.07%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 88.57% 94.78%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 87.67% 94.97%
CHEMBL1951 P21397 Monoamine oxidase A 87.35% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL1871 P10275 Androgen Receptor 86.44% 96.43%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.40% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.23% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.02% 95.89%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 84.66% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.49% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.16% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.69% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.11% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL4208 P20618 Proteasome component C5 82.37% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.55% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.34% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14734039
LOTUS LTS0258997
wikiData Q105023064