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Chlorahololide D

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 c163a0fb-0506-4305-ae08-f95026048731
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-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 (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)COC(=O)C)C)O
SMILES (Isomeric) C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C)C)O
InChI InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,25-,26+,29+,31+,35+,36+,37+,38+/m1/s1
InChI Key WZKZSZYDBUUHLB-IBBKUXAASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44O11
Molecular Weight 676.70 g/mol
Exact Mass 676.28836222 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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943136-39-8
Shizukahenriol
CHE-23C; Chlorahololide D; Henriol D
CHEMBL2229596
SCHEMBL13935656
AKOS040762568
[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-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 (E)-2-methylbut-2-enoate

2D Structure

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2D Structure of Chlorahololide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9785 97.85%
Caco-2 - 0.8158 81.58%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7989 79.89%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior + 0.9623 96.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9511 95.11%
P-glycoprotein inhibitior + 0.7940 79.40%
P-glycoprotein substrate + 0.6841 68.41%
CYP3A4 substrate + 0.7379 73.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9051 90.51%
CYP3A4 inhibition - 0.7500 75.00%
CYP2C9 inhibition - 0.8409 84.09%
CYP2C19 inhibition - 0.8658 86.58%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8451 84.51%
CYP2C8 inhibition + 0.6885 68.85%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4878 48.78%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.5946 59.46%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5265 52.65%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.9187 91.87%
Acute Oral Toxicity (c) I 0.4067 40.67%
Estrogen receptor binding + 0.8023 80.23%
Androgen receptor binding + 0.7588 75.88%
Thyroid receptor binding - 0.4873 48.73%
Glucocorticoid receptor binding + 0.8151 81.51%
Aromatase binding + 0.7346 73.46%
PPAR gamma + 0.7738 77.38%
Honey bee toxicity - 0.5468 54.68%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9737 97.37%

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 99.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.51% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 91.63% 98.03%
CHEMBL226 P30542 Adenosine A1 receptor 91.42% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 90.76% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.64% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.49% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.22% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.52% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.43% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.07% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.75% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.92% 95.58%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.82% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.56% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.34% 96.95%
CHEMBL1902 P62942 FK506-binding protein 1A 83.13% 97.05%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.94% 97.53%
CHEMBL5028 O14672 ADAM10 80.90% 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.
Actinidia chinensis var. deliciosa
Lepidium apetalum

Cross-Links

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PubChem 44207635
NPASS NPC35109