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[17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-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 f215f1c3-ac7c-4e3e-984a-25a993b564ca
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)C(=O)C)C)OC(=O)C=CC8=CC=CC=C8)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)C(=O)C)C)OC(=O)C=CC8=CC=CC=C8)C)C)C)OC)O
InChI InChI=1S/C50H72O15/c1-27(51)34-18-21-50(56)48(34,6)39(63-40(53)15-14-31-12-10-9-11-13-31)26-38-47(5)19-17-33(22-32(47)16-20-49(38,50)55)62-42-25-37(58-8)46(30(4)61-42)65-41-23-35(52)45(29(3)60-41)64-43-24-36(57-7)44(54)28(2)59-43/h9-16,28-30,33-39,41-46,52,54-56H,17-26H2,1-8H3
InChI Key FLQULZLWNBVCCM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H72O15
Molecular Weight 913.10 g/mol
Exact Mass 912.48712159 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-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 + 0.9552 95.52%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7637 76.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior + 0.9005 90.05%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7874 78.74%
BSEP inhibitior + 0.9876 98.76%
P-glycoprotein inhibitior + 0.7513 75.13%
P-glycoprotein substrate + 0.7681 76.81%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.6867 68.67%
CYP2C9 inhibition - 0.8840 88.40%
CYP2C19 inhibition - 0.8860 88.60%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition - 0.7261 72.61%
CYP2C8 inhibition + 0.7706 77.06%
CYP inhibitory promiscuity - 0.9662 96.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5002 50.02%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9059 90.59%
Skin irritation + 0.5090 50.90%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5810 58.10%
skin sensitisation - 0.8701 87.01%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8836 88.36%
Acute Oral Toxicity (c) II 0.4106 41.06%
Estrogen receptor binding + 0.8286 82.86%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.5951 59.51%
Glucocorticoid receptor binding + 0.7663 76.63%
Aromatase binding + 0.6003 60.03%
PPAR gamma + 0.8144 81.44%
Honey bee toxicity - 0.6627 66.27%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9862 98.62%

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 99.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.23% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.25% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.27% 96.00%
CHEMBL5028 O14672 ADAM10 92.18% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.68% 95.50%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.12% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.85% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.88% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.76% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.32% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.45% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.99% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.72% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.22% 97.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.93% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.39% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.92% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 81.79% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.03% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 80.92% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.73% 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.
Asclepias syriaca

Cross-Links

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PubChem 74429335
LOTUS LTS0009240
wikiData Q104997368