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2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol

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 36cfe932-b696-4b76-bdbf-c68fb91f2213
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CC=C(C)C)O)C)C)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CC=C(C)C)O)C)C)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O
InChI InChI=1S/C39H64O12/c1-17(2)8-11-26(41)18(3)29-27(50-36-34(46)32(44)30(42)19(4)48-36)16-25-23-10-9-21-14-22(40)15-28(39(21,7)24(23)12-13-38(25,29)6)51-37-35(47)33(45)31(43)20(5)49-37/h8-9,18-20,22-37,40-47H,10-16H2,1-7H3
InChI Key HBFIQSRDVUCIJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O12
Molecular Weight 724.90 g/mol
Exact Mass 724.43977747 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9074 90.74%
Caco-2 - 0.8708 87.08%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6430 64.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8836 88.36%
OATP1B3 inhibitior + 0.8457 84.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5898 58.98%
P-glycoprotein inhibitior + 0.6868 68.68%
P-glycoprotein substrate + 0.5632 56.32%
CYP3A4 substrate + 0.7239 72.39%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.8432 84.32%
CYP2C9 inhibition - 0.8958 89.58%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.9063 90.63%
CYP2C8 inhibition + 0.7061 70.61%
CYP inhibitory promiscuity - 0.9113 91.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5760 57.60%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9228 92.28%
Skin irritation + 0.4945 49.45%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis - 0.7791 77.91%
Human Ether-a-go-go-Related Gene inhibition + 0.8190 81.90%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5695 56.95%
skin sensitisation - 0.8108 81.08%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8820 88.20%
Acute Oral Toxicity (c) I 0.4014 40.14%
Estrogen receptor binding + 0.7618 76.18%
Androgen receptor binding + 0.6982 69.82%
Thyroid receptor binding - 0.5312 53.12%
Glucocorticoid receptor binding + 0.5517 55.17%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.7004 70.04%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9624 96.24%

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 97.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.60% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 94.58% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.42% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.09% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.88% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.95% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.25% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.83% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.96% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.53% 94.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.76% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.44% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.20% 93.56%

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.
Ornithogalum thyrsoides

Cross-Links

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PubChem 72818830
LOTUS LTS0259571
wikiData Q105025256