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2-[4,5-Dihydroxy-6-methyl-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-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 196e7e69-110b-4f56-8ba3-a7f41ccc7cf9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-6-methyl-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CCC6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CCC6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C39H62O11/c1-18-12-15-39(45-17-18)19(2)28-26(50-39)16-25-23-11-10-22-8-7-9-27(38(22,6)24(23)13-14-37(25,28)5)48-36-34(32(43)30(41)21(4)47-36)49-35-33(44)31(42)29(40)20(3)46-35/h10,18-21,23-36,40-44H,7-9,11-17H2,1-6H3
InChI Key HGHDGOQXDUNVGT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O11
Molecular Weight 706.90 g/mol
Exact Mass 706.42921279 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.42
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-methyl-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-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 + 0.8944 89.44%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7423 74.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8900 89.00%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4542 45.42%
P-glycoprotein inhibitior + 0.7084 70.84%
P-glycoprotein substrate - 0.5392 53.92%
CYP3A4 substrate + 0.7455 74.55%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.9211 92.11%
CYP2C19 inhibition - 0.9391 93.91%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.8120 81.20%
CYP2C8 inhibition + 0.7459 74.59%
CYP inhibitory promiscuity - 0.8820 88.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4941 49.41%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.5500 55.00%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.7854 78.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7764 77.64%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7427 74.27%
Acute Oral Toxicity (c) III 0.4546 45.46%
Estrogen receptor binding + 0.7213 72.13%
Androgen receptor binding + 0.7119 71.19%
Thyroid receptor binding - 0.6161 61.61%
Glucocorticoid receptor binding + 0.5540 55.40%
Aromatase binding + 0.7001 70.01%
PPAR gamma + 0.6563 65.63%
Honey bee toxicity - 0.5724 57.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9657 96.57%

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 97.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.00% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.75% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.57% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.94% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 87.81% 95.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.70% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.58% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.67% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.32% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.63% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.35% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.01% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.64% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.56% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.78% 98.99%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.35% 97.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.35% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.59% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 80.20% 91.49%

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.
Ophiopogon japonicus

Cross-Links

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PubChem 162977227
LOTUS LTS0234579
wikiData Q105027742