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[2-hydroxy-4-(hydroxymethyl)-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-dihydroxybenzoate

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 35cdfb60-2e7a-4c15-8bef-b6c077667c34
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2-hydroxy-4-(hydroxymethyl)-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-dihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54O8/c1-32(2,43)29-14-17-37(7,45-29)23-12-15-35(5)22(23)9-11-28-33(3)19-26(41)30(34(4,20-38)27(33)13-16-36(28,35)6)44-31(42)21-8-10-24(39)25(40)18-21/h8-10,18,23,26-30,38-41,43H,11-17,19-20H2,1-7H3
InChI Key RZOAREWXSNRLMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O8
Molecular Weight 626.80 g/mol
Exact Mass 626.38186868 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.88
H-Bond Acceptor 8
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 [2-hydroxy-4-(hydroxymethyl)-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-dihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 - 0.8165 81.65%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8832 88.32%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.8599 85.99%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9042 90.42%
BSEP inhibitior + 0.7723 77.23%
P-glycoprotein inhibitior + 0.7693 76.93%
P-glycoprotein substrate + 0.5482 54.82%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition + 0.5758 57.58%
CYP2C9 inhibition - 0.5975 59.75%
CYP2C19 inhibition - 0.7042 70.42%
CYP2D6 inhibition - 0.8878 88.78%
CYP1A2 inhibition + 0.5505 55.05%
CYP2C8 inhibition + 0.8304 83.04%
CYP inhibitory promiscuity - 0.6789 67.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5262 52.62%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.6388 63.88%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.7340 73.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6825 68.25%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6085 60.85%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4753 47.53%
Acute Oral Toxicity (c) I 0.5535 55.35%
Estrogen receptor binding + 0.7140 71.40%
Androgen receptor binding + 0.7804 78.04%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7906 79.06%
Aromatase binding + 0.7233 72.33%
PPAR gamma + 0.6569 65.69%
Honey bee toxicity - 0.7877 78.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.69% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.41% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.79% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.22% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.97% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.46% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.25% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.06% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.69% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.72% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.70% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.37% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.17% 96.77%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.77% 80.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.80% 92.62%
CHEMBL2581 P07339 Cathepsin D 85.37% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.70% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.19% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 82.79% 91.19%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.24% 91.65%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 81.89% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.88% 95.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.62% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.87% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.74% 94.00%
CHEMBL5028 O14672 ADAM10 80.23% 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.
Salvia santolinifolia

Cross-Links

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PubChem 162857116
LOTUS LTS0245717
wikiData Q105248480