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[9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-2-methylbut-2-enoate

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 d60183eb-99b6-4ab0-b3c4-867bbfb0c336
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-2-methylbut-2-enoate
SMILES (Canonical) CC(=CCO)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O
SMILES (Isomeric) CC(=CCO)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O
InChI InChI=1S/C36H42O11/c1-14(6-7-37)30(41)46-13-35(44)22-10-21(22)33(3)23(35)11-20-18(12-38)32(43)47-36(20)24(33)9-17-16-8-19(16)34(4)26(17)27(36)25(28(39)29(34)40)15(2)31(42)45-5/h6,16,19,21-24,27,29,37-38,40,44H,7-13H2,1-5H3
InChI Key XSXFCNQBVIDKGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H42O11
Molecular Weight 650.70 g/mol
Exact Mass 650.27271215 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [9,21-Dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl 4-hydroxy-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9724 97.24%
Caco-2 - 0.8265 82.65%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7823 78.23%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.9542 95.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9089 90.89%
P-glycoprotein inhibitior + 0.7676 76.76%
P-glycoprotein substrate + 0.6695 66.95%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9040 90.40%
CYP3A4 inhibition - 0.6241 62.41%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.8722 87.22%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.8412 84.12%
CYP2C8 inhibition + 0.6743 67.43%
CYP inhibitory promiscuity - 0.8485 84.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4897 48.97%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9239 92.39%
Skin irritation - 0.5961 59.61%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3793 37.93%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7677 76.77%
Acute Oral Toxicity (c) III 0.3848 38.48%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding - 0.5473 54.73%
Glucocorticoid receptor binding + 0.7749 77.49%
Aromatase binding + 0.7669 76.69%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.5747 57.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9528 95.28%

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 99.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.90% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.99% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 93.37% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.74% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.38% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 89.26% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.10% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.20% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.01% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.54% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.16% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.91% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.66% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.28% 96.90%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.44% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.32% 91.24%

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.
Sarcandra glabra

Cross-Links

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PubChem 75058464
LOTUS LTS0137218
wikiData Q105341336