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Methyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,29,45-heptaene-38-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 7595fd43-d2ba-488d-8e39-67e641017e34
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name methyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,29,45-heptaene-38-carboxylate
SMILES (Canonical) CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C6(C5(OC7=C(O6)C(=C8C=CC9C(C8=C7)(CCC2(C9(CCC3(C2CC(CC3)(C)C(=O)OC)C)C)C)C)C)C)O)C)C)C)(CC1=O)C
SMILES (Isomeric) CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C6(C5(OC7=C(O6)C(=C8C=CC9C(C8=C7)(CCC2(C9(CCC3(C2CC(CC3)(C)C(=O)OC)C)C)C)C)C)C)O)C)C)C)(CC1=O)C
InChI InChI=1S/C58H76O7/c1-33-28-43-49(4,31-39(33)59)21-25-53(8)42-17-15-36-38(52(42,7)23-26-55(43,53)10)30-45(60)58(62)57(36,12)64-40-29-37-35(34(2)46(40)65-58)14-16-41-51(37,6)22-27-56(11)44-32-50(5,47(61)63-13)19-18-48(44,3)20-24-54(41,56)9/h14-17,29-30,33,41,43-44,62H,18-28,31-32H2,1-13H3
InChI Key VFFWRVPPDWNKAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H76O7
Molecular Weight 885.20 g/mol
Exact Mass 884.55910476 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 12.70
Atomic LogP (AlogP) 12.30
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,29,45-heptaene-38-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9826 98.26%
Caco-2 - 0.8381 83.81%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7910 79.10%
OATP2B1 inhibitior - 0.8654 86.54%
OATP1B1 inhibitior + 0.8404 84.04%
OATP1B3 inhibitior + 0.8883 88.83%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.7709 77.09%
P-glycoprotein substrate + 0.7764 77.64%
CYP3A4 substrate + 0.7504 75.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.7928 79.28%
CYP2C9 inhibition - 0.9414 94.14%
CYP2C19 inhibition - 0.8598 85.98%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.5432 54.32%
CYP2C8 inhibition + 0.8286 82.86%
CYP inhibitory promiscuity - 0.9274 92.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5859 58.59%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.6496 64.96%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7349 73.49%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.7143 71.43%
skin sensitisation - 0.8423 84.23%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6574 65.74%
Acute Oral Toxicity (c) IV 0.2975 29.75%
Estrogen receptor binding + 0.7516 75.16%
Androgen receptor binding + 0.7831 78.31%
Thyroid receptor binding + 0.6569 65.69%
Glucocorticoid receptor binding + 0.7904 79.04%
Aromatase binding + 0.6732 67.32%
PPAR gamma + 0.7884 78.84%
Honey bee toxicity - 0.6523 65.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9922 99.22%

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 99.13% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.40% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.94% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.54% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.91% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.31% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.57% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.40% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.24% 96.95%
CHEMBL4208 P20618 Proteasome component C5 88.24% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.04% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.11% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.04% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.02% 94.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.49% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.23% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.03% 95.50%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 80.91% 91.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.15% 97.33%

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 73316438
LOTUS LTS0087046
wikiData Q105285257