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3-[2-[(21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid

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 dc710b09-54a1-4026-bf26-69f94d332b03
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 3-[2-[(21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
SMILES (Canonical) CC1C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC(=O)CC(=O)O)C)C)OC8(C1OC(C8O)(C)C)O
SMILES (Isomeric) CC1C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC(=O)CC(=O)O)C)C)OC8(C1OC(C8O)(C)C)O
InChI InChI=1S/C38H58O12/c1-18-26-20(49-38(45)29(18)50-33(4,5)31(38)44)15-35(7)22-9-8-21-32(2,3)23(10-11-36(21)17-37(22,36)13-12-34(26,35)6)47-30-28(27(43)19(39)16-46-30)48-25(42)14-24(40)41/h18-23,26-31,39,43-45H,8-17H2,1-7H3,(H,40,41)
InChI Key AFYXHCBYFISKFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58O12
Molecular Weight 706.90 g/mol
Exact Mass 706.39282728 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2-[(21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8661 86.61%
Caco-2 - 0.8685 86.85%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8287 82.87%
OATP2B1 inhibitior - 0.8658 86.58%
OATP1B1 inhibitior + 0.8188 81.88%
OATP1B3 inhibitior + 0.8865 88.65%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7411 74.11%
P-glycoprotein inhibitior + 0.7755 77.55%
P-glycoprotein substrate + 0.6524 65.24%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.7602 76.02%
CYP2C9 inhibition - 0.7538 75.38%
CYP2C19 inhibition - 0.8598 85.98%
CYP2D6 inhibition - 0.9579 95.79%
CYP1A2 inhibition - 0.8625 86.25%
CYP2C8 inhibition + 0.7235 72.35%
CYP inhibitory promiscuity - 0.9660 96.60%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6231 62.31%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.6323 63.23%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4301 43.01%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6699 66.99%
skin sensitisation - 0.9116 91.16%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7924 79.24%
Acute Oral Toxicity (c) I 0.5269 52.69%
Estrogen receptor binding + 0.5797 57.97%
Androgen receptor binding + 0.7559 75.59%
Thyroid receptor binding - 0.5910 59.10%
Glucocorticoid receptor binding + 0.7206 72.06%
Aromatase binding + 0.7063 70.63%
PPAR gamma + 0.7371 73.71%
Honey bee toxicity - 0.6642 66.42%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9665 96.65%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.34% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.75% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.12% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.27% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 90.76% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 90.45% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.41% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.58% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.39% 83.57%
CHEMBL204 P00734 Thrombin 87.89% 96.01%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.80% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.39% 92.88%
CHEMBL5255 O00206 Toll-like receptor 4 85.76% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.59% 89.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.14% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.52% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.74% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.55% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.27% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.69% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 82.64% 95.93%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.51% 96.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.02% 86.33%
CHEMBL5028 O14672 ADAM10 81.94% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.13% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.90% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.89% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 80.42% 97.78%

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.
Actaea simplex

Cross-Links

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PubChem 85246060
LOTUS LTS0114414
wikiData Q104911646