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methyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-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),4,6,21,27,30,45-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 f42e8191-450f-4637-a0d4-80083149b9c8
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name methyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-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),4,6,21,27,30,45-heptaene-38-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(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
InChI Key WSDTZULXIHRNHP-XSYFVEIGSA-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) 116.00 Ų
XlogP 11.60
Atomic LogP (AlogP) 11.78
H-Bond Acceptor 8
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 (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-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),4,6,21,27,30,45-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 - 0.8370 83.70%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7910 79.10%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.8883 88.83%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9911 99.11%
P-glycoprotein inhibitior + 0.7703 77.03%
P-glycoprotein substrate + 0.7409 74.09%
CYP3A4 substrate + 0.7453 74.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
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 + 0.8244 82.44%
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 - 0.9022 90.22%
Skin irritation - 0.6496 64.96%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7749 77.49%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6843 68.43%
skin sensitisation - 0.8423 84.23%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6583 65.83%
Acute Oral Toxicity (c) IV 0.2975 29.75%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.7812 78.12%
Thyroid receptor binding + 0.6592 65.92%
Glucocorticoid receptor binding + 0.7799 77.99%
Aromatase binding + 0.6929 69.29%
PPAR gamma + 0.7799 77.99%
Honey bee toxicity - 0.6642 66.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
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 98.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.59% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.68% 99.23%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.96% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.08% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.07% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.75% 82.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.25% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.92% 96.09%
CHEMBL4208 P20618 Proteasome component C5 87.48% 90.00%
CHEMBL4040 P28482 MAP kinase ERK2 87.10% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.13% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.91% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.36% 96.77%
CHEMBL1871 P10275 Androgen Receptor 82.65% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.32% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.08% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.05% 94.78%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 81.51% 91.79%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.20% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.34% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 80.32% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.21% 95.89%

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 10843399
LOTUS LTS0116927
wikiData Q105311799