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2-[[17-[1-[4-Ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-hydroxyethyl]-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 4f569d11-0961-410d-931f-0df8da0a1feb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[17-[1-[4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-hydroxyethyl]-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC1C(C(OC1(C)CO)C(CO)C2(C(CC3C2(CCC4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)O
SMILES (Isomeric) CCC1C(C(OC1(C)CO)C(CO)C2(C(CC3C2(CCC4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)O
InChI InChI=1S/C35H58O12/c1-5-20-26(40)30(47-34(20,4)16-38)23(14-36)35(44)25(39)13-22-19-7-6-17-12-18(8-10-32(17,2)21(19)9-11-33(22,35)3)45-31-29(43)28(42)27(41)24(15-37)46-31/h7,17-18,20-31,36-44H,5-6,8-16H2,1-4H3
InChI Key KDMLORXVQJDOAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O12
Molecular Weight 670.80 g/mol
Exact Mass 670.39282728 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.02
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-[1-[4-Ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-hydroxyethyl]-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8476 84.76%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6786 67.86%
OATP2B1 inhibitior - 0.7311 73.11%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.9092 90.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6610 66.10%
P-glycoprotein inhibitior + 0.6619 66.19%
P-glycoprotein substrate - 0.5229 52.29%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.8153 81.53%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.8944 89.44%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.9071 90.71%
CYP2C8 inhibition + 0.6362 63.62%
CYP inhibitory promiscuity - 0.8831 88.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4991 49.91%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9275 92.75%
Skin irritation + 0.5198 51.98%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7777 77.77%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6697 66.97%
skin sensitisation - 0.9194 91.94%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7131 71.31%
Acute Oral Toxicity (c) III 0.4540 45.40%
Estrogen receptor binding + 0.6994 69.94%
Androgen receptor binding + 0.7168 71.68%
Thyroid receptor binding - 0.5673 56.73%
Glucocorticoid receptor binding - 0.4712 47.12%
Aromatase binding + 0.6368 63.68%
PPAR gamma + 0.6251 62.51%
Honey bee toxicity - 0.7122 71.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9433 94.33%

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 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.71% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.16% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.67% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.35% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.96% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.72% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.31% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.82% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.93% 94.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.83% 94.97%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.56% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.05% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.32% 95.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.13% 80.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.94% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.47% 92.86%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.43% 94.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.77% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.34% 94.75%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.74% 92.32%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.55% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.41% 89.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.24% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.23% 100.00%

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.
Ajuga salicifolia

Cross-Links

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PubChem 85084017
LOTUS LTS0179420
wikiData Q105139232