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3-O-[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] 1-O-methyl propanedioate

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 47da72ee-0f7d-4fd5-bacc-8273c02185a0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3-O-[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] 1-O-methyl propanedioate
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC(=O)CC(=O)OC)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC(=O)CC(=O)OC)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
InChI InChI=1S/C34H56O6/c1-29(2)23-13-18-33(7)24(31(23,5)16-14-25(29)39-28(36)20-27(35)38-9)11-10-21-22(12-17-32(21,33)6)34(8)19-15-26(40-34)30(3,4)37/h21-26,37H,10-20H2,1-9H3
InChI Key ZCEVRGUYZFNGJD-UHFFFAOYSA-N
Popularity 1 reference 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 7.80
Atomic LogP (AlogP) 6.86
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-O-[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] 1-O-methyl propanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9756 97.56%
Caco-2 - 0.7701 77.01%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8037 80.37%
OATP2B1 inhibitior - 0.5634 56.34%
OATP1B1 inhibitior + 0.8706 87.06%
OATP1B3 inhibitior - 0.3187 31.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6282 62.82%
P-glycoprotein inhibitior + 0.7337 73.37%
P-glycoprotein substrate - 0.6668 66.68%
CYP3A4 substrate + 0.7526 75.26%
CYP2C9 substrate - 0.6062 60.62%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.5332 53.32%
CYP2C9 inhibition - 0.6180 61.80%
CYP2C19 inhibition - 0.7361 73.61%
CYP2D6 inhibition - 0.9656 96.56%
CYP1A2 inhibition - 0.8444 84.44%
CYP2C8 inhibition + 0.6252 62.52%
CYP inhibitory promiscuity - 0.9066 90.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.6569 65.69%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7084 70.84%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9070 90.70%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8646 86.46%
Acute Oral Toxicity (c) I 0.4535 45.35%
Estrogen receptor binding + 0.6528 65.28%
Androgen receptor binding + 0.7398 73.98%
Thyroid receptor binding + 0.5412 54.12%
Glucocorticoid receptor binding + 0.7693 76.93%
Aromatase binding + 0.7633 76.33%
PPAR gamma + 0.6668 66.68%
Honey bee toxicity - 0.6927 69.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9811 98.11%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.04% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.67% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.15% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.69% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.44% 92.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.38% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.00% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.22% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.22% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.30% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.21% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.07% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.85% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.84% 92.98%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.62% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.40% 95.89%
CHEMBL5028 O14672 ADAM10 84.31% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.96% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.63% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.19% 97.09%
CHEMBL1871 P10275 Androgen Receptor 82.80% 96.43%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.21% 85.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.77% 91.07%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.57% 82.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.06% 95.36%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.95% 88.81%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.80% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.57% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.38% 96.90%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.32% 87.16%

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 163070900
LOTUS LTS0159409
wikiData Q105371061