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4-O-[[9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-9-(2-methylbut-2-enoyloxymethyl)-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-5-yl]methyl] 1-O-methyl butanedioate

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 10490ba8-8cd0-4117-82ac-04e43f8bdcaf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4-O-[[9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-9-(2-methylbut-2-enoyloxymethyl)-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-5-yl]methyl] 1-O-methyl butanedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H48O13/c1-8-17(2)35(46)53-16-40(49)25-13-24(25)38(4)26(40)14-23-21(15-52-29(43)10-9-28(42)50-6)37(48)54-41(23)27(38)12-20-19-11-22(19)39(5)31(20)32(41)30(33(44)34(39)45)18(3)36(47)51-7/h8,19,22,24-27,32,34,45,49H,9-16H2,1-7H3
InChI Key XJVVFPZRUWTRKM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48O13
Molecular Weight 748.80 g/mol
Exact Mass 748.30949158 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-O-[[9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-9-(2-methylbut-2-enoyloxymethyl)-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-5-yl]methyl] 1-O-methyl butanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9748 97.48%
Caco-2 - 0.8393 83.93%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8448 84.48%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.7955 79.55%
OATP1B3 inhibitior + 0.9657 96.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.9306 93.06%
P-glycoprotein inhibitior + 0.7950 79.50%
P-glycoprotein substrate + 0.7107 71.07%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9051 90.51%
CYP3A4 inhibition - 0.7805 78.05%
CYP2C9 inhibition - 0.8036 80.36%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8235 82.35%
CYP2C8 inhibition + 0.7234 72.34%
CYP inhibitory promiscuity - 0.8871 88.71%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4661 46.61%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.5371 53.71%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4516 45.16%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.9022 90.22%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8374 83.74%
Acute Oral Toxicity (c) III 0.3564 35.64%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding + 0.5153 51.53%
Glucocorticoid receptor binding + 0.7963 79.63%
Aromatase binding + 0.7280 72.80%
PPAR gamma + 0.7730 77.30%
Honey bee toxicity - 0.5420 54.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9611 96.11%

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 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.41% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 95.54% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.38% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.31% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.49% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.01% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.76% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.20% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.94% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.56% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.80% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.80% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.39% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.34% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.59% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.16% 97.53%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.97% 95.58%
CHEMBL340 P08684 Cytochrome P450 3A4 85.84% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.61% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.36% 100.00%
CHEMBL5028 O14672 ADAM10 80.59% 97.50%

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 75597587
LOTUS LTS0007418
wikiData Q105329250