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[17-Acetyl-12-acetyloxy-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 3-phenylprop-2-enoate

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 1abefd7d-18e2-4bcf-ab51-91984d09100b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-12-acetyloxy-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H86O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(54(58(36,59)7)75-32(5)62)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-17,19,29-31,35-40,42-56,60,64-68H,18,20-27H2,1-10H3
InChI Key ZMPCANYVXQCWHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H86O22
Molecular Weight 1147.30 g/mol
Exact Mass 1146.56107437 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 22
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyl-12-acetyloxy-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8556 85.56%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7877 78.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8313 83.13%
OATP1B3 inhibitior + 0.8970 89.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7303 73.03%
BSEP inhibitior + 0.9876 98.76%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.7467 74.67%
CYP3A4 substrate + 0.7432 74.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8914 89.14%
CYP3A4 inhibition - 0.7046 70.46%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.9183 91.83%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.8219 82.19%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5906 59.06%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.5166 51.66%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8003 80.03%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.8198 81.98%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8718 87.18%
Acute Oral Toxicity (c) I 0.5623 56.23%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6674 66.74%
Glucocorticoid receptor binding + 0.8120 81.20%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.8268 82.68%
Honey bee toxicity - 0.6257 62.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9677 96.77%

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 99.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.56% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.93% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.57% 96.00%
CHEMBL2581 P07339 Cathepsin D 94.79% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.57% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.34% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.88% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.75% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.97% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL5028 O14672 ADAM10 91.52% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.10% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.88% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.21% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.93% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.81% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.81% 93.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.53% 88.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162885318
LOTUS LTS0096495
wikiData Q105379631