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[12-acetyloxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 1b96be46-29d4-4f0e-b248-a6bcf648967e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [12-acetyloxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)OC(=O)C)C)C
SMILES (Isomeric) CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)OC(=O)C)C)C
InChI InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3
InChI Key MRCMHQPBXBYCBW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O6
Molecular Weight 560.80 g/mol
Exact Mass 560.40768950 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.85
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [12-acetyloxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9805 98.05%
Caco-2 - 0.7369 73.69%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8594 85.94%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8558 85.58%
OATP1B3 inhibitior + 0.8043 80.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7608 76.08%
BSEP inhibitior + 0.6926 69.26%
P-glycoprotein inhibitior + 0.7249 72.49%
P-glycoprotein substrate - 0.6971 69.71%
CYP3A4 substrate + 0.7473 74.73%
CYP2C9 substrate - 0.6250 62.50%
CYP2D6 substrate - 0.8583 85.83%
CYP3A4 inhibition - 0.5731 57.31%
CYP2C9 inhibition - 0.7416 74.16%
CYP2C19 inhibition - 0.7164 71.64%
CYP2D6 inhibition - 0.9597 95.97%
CYP1A2 inhibition - 0.8087 80.87%
CYP2C8 inhibition + 0.6086 60.86%
CYP inhibitory promiscuity - 0.9324 93.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6304 63.04%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.5887 58.87%
Skin corrosion - 0.8844 88.44%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6029 60.29%
Acute Oral Toxicity (c) III 0.5008 50.08%
Estrogen receptor binding + 0.6387 63.87%
Androgen receptor binding + 0.7020 70.20%
Thyroid receptor binding + 0.5387 53.87%
Glucocorticoid receptor binding + 0.6849 68.49%
Aromatase binding + 0.7155 71.55%
PPAR gamma + 0.6715 67.15%
Honey bee toxicity - 0.6476 64.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9909 99.09%

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 95.15% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.45% 97.25%
CHEMBL4302 P08183 P-glycoprotein 1 92.20% 92.98%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.35% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.30% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.08% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.40% 89.05%
CHEMBL340 P08684 Cytochrome P450 3A4 89.23% 91.19%
CHEMBL259 P32245 Melanocortin receptor 4 87.70% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.30% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.68% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.42% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.34% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.32% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.81% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.46% 97.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.38% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.02% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.84% 96.95%
CHEMBL5028 O14672 ADAM10 82.68% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.61% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.40% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.76% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.52% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.27% 89.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.25% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.50% 92.62%

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.
Betula pendula subsp. mandshurica

Cross-Links

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PubChem 4680817
LOTUS LTS0271167
wikiData Q105170475