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[(1R,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-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] (E)-4-hydroxy-3-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 633250a2-49aa-4a3b-a4a8-fdc54bb90bfe
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1R,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-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] (E)-4-hydroxy-3-methylbut-2-enoate
SMILES (Canonical) CC1=C2CC3C(C4CC4C3(O)OC(=O)C=C(C)CO)(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C
SMILES (Isomeric) CC1=C2C[C@@H]3[C@]([C@@H]4C[C@@H]4[C@@]3(O)OC(=O)/C=C(\C)/CO)([C@H]5C2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C
InChI InChI=1S/C35H40O10/c1-13(12-36)7-24(37)44-35(42)21-10-20(21)32(4)22-9-17-16-8-19(16)33(5)26(17)27(25(28(38)29(33)39)15(3)30(40)43-6)34(22)18(11-23(32)35)14(2)31(41)45-34/h7,16,19-23,27,29,36,39,42H,8-12H2,1-6H3/b13-7+,25-15-/t16-,19-,20-,21+,22+,23-,27+,29+,32-,33+,34?,35-/m1/s1
InChI Key GYFNYTZQAFYJEY-QTUDGBRCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H40O10
Molecular Weight 620.70 g/mol
Exact Mass 620.26214747 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,8R,9R,10S,12R,13R,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-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] (E)-4-hydroxy-3-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 + 0.9827 98.27%
Caco-2 - 0.7928 79.28%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7687 76.87%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8614 86.14%
BSEP inhibitior + 0.9550 95.50%
P-glycoprotein inhibitior + 0.7784 77.84%
P-glycoprotein substrate + 0.7142 71.42%
CYP3A4 substrate + 0.7451 74.51%
CYP2C9 substrate - 0.8173 81.73%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition + 0.5771 57.71%
CYP2C9 inhibition - 0.7158 71.58%
CYP2C19 inhibition - 0.8388 83.88%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.6863 68.63%
CYP2C8 inhibition + 0.6456 64.56%
CYP inhibitory promiscuity - 0.6233 62.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4963 49.63%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.5865 58.65%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5295 52.95%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8824 88.24%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7590 75.90%
Acute Oral Toxicity (c) III 0.4084 40.84%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7581 75.81%
Thyroid receptor binding - 0.5077 50.77%
Glucocorticoid receptor binding + 0.8035 80.35%
Aromatase binding + 0.7881 78.81%
PPAR gamma + 0.7391 73.91%
Honey bee toxicity - 0.6223 62.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9936 99.36%

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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.29% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.55% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.62% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.83% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.32% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.75% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.50% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.00% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.57% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.68% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.37% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.72% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 82.77% 98.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.71% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 81.96% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.29% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 80.24% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 80.12% 95.93%

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.
Chloranthus fortunei

Cross-Links

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PubChem 101865171
LOTUS LTS0142278
wikiData Q105023691