PlantaeDB Logo
Login Sign-up

[17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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

Top
Internal ID 5f61fde7-cc7e-470d-a4fa-39ba7a6f974c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C=CC7=CC=CC=C7)C)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C=CC7=CC=CC=C7)C)C)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC
InChI InChI=1S/C63H94O23/c1-31(65)39-20-23-63(72)61(39,7)46(82-47(67)17-16-36-14-12-11-13-15-36)29-45-60(6)21-19-38(24-37(60)18-22-62(45,63)71)80-49-26-41(73-8)56(33(3)77-49)84-48-25-40(66)55(32(2)76-48)83-50-27-42(74-9)57(34(4)78-50)85-51-28-43(75-10)58(35(5)79-51)86-59-54(70)53(69)52(68)44(30-64)81-59/h11-18,32-35,38-46,48-59,64,66,68-72H,19-30H2,1-10H3
InChI Key WYMAMSGXOQZCRJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C63H94O23
Molecular Weight 1219.40 g/mol
Exact Mass 1218.61858924 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 23
H-Bond Donor 7
Rotatable Bonds 18

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8556 85.56%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7877 78.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8251 82.51%
OATP1B3 inhibitior + 0.8970 89.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7303 73.03%
BSEP inhibitior + 0.9830 98.30%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.7510 75.10%
CYP3A4 substrate + 0.7413 74.13%
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 + 0.7907 79.07%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5906 59.06%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.5166 51.66%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6440 64.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7795 77.95%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7598 75.98%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9067 90.67%
Acute Oral Toxicity (c) I 0.5623 56.23%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding + 0.6784 67.84%
Glucocorticoid receptor binding + 0.7965 79.65%
Aromatase binding + 0.6628 66.28%
PPAR gamma + 0.8389 83.89%
Honey bee toxicity - 0.6345 63.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9677 96.77%

Targets

Top

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 99.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.61% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.45% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.35% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.38% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.65% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.04% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.27% 95.50%
CHEMBL5028 O14672 ADAM10 92.26% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.54% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.94% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.45% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.70% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.96% 94.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.38% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 83.71% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.72% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.62% 100.00%

Plants that contains it

Top
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

Top
PubChem 74429569
LOTUS LTS0184773
wikiData Q105322401