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1-[12,14,17-trihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 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 874449a8-9f38-490d-84e6-04b0fd1280aa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[12,14,17-trihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(C4CC=C3C2)(CCC5(C(C)OC(=O)C)O)O)C)O)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(C4CC=C3C2)(CCC5(C(C)OC(=O)C)O)O)C)O)C)OC)O
InChI InChI=1S/C30H48O9/c1-16-26(33)23(36-6)15-25(37-16)39-20-9-10-27(4)19(13-20)7-8-21-22(27)14-24(32)28(5)29(34,11-12-30(21,28)35)17(2)38-18(3)31/h7,16-17,20-26,32-35H,8-15H2,1-6H3
InChI Key WUYGWRYKZZPNFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O9
Molecular Weight 552.70 g/mol
Exact Mass 552.32983310 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[12,14,17-trihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9594 95.94%
Caco-2 - 0.7815 78.15%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6881 68.81%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.9055 90.55%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.6050 60.50%
P-glycoprotein inhibitior + 0.6265 62.65%
P-glycoprotein substrate + 0.6868 68.68%
CYP3A4 substrate + 0.7294 72.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition - 0.8517 85.17%
CYP2C9 inhibition - 0.8843 88.43%
CYP2C19 inhibition - 0.8734 87.34%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.7367 73.67%
CYP2C8 inhibition + 0.5222 52.22%
CYP inhibitory promiscuity - 0.9188 91.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9405 94.05%
Skin irritation + 0.5707 57.07%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4754 47.54%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6801 68.01%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7994 79.94%
Acute Oral Toxicity (c) I 0.3733 37.33%
Estrogen receptor binding + 0.7383 73.83%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding - 0.5482 54.82%
Glucocorticoid receptor binding + 0.6894 68.94%
Aromatase binding + 0.6809 68.09%
PPAR gamma + 0.5349 53.49%
Honey bee toxicity - 0.6774 67.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9464 94.64%

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 98.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.08% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.98% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.01% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.61% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.41% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.17% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.71% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.78% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.52% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.02% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.06% 91.07%
CHEMBL2581 P07339 Cathepsin D 87.29% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.60% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.25% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 82.83% 91.19%
CHEMBL5028 O14672 ADAM10 82.75% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.59% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.57% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 81.33% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.12% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.25% 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.
Cynanchum formosanum

Cross-Links

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PubChem 162953070
LOTUS LTS0253202
wikiData Q105313387