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2-[14-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-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 6816a67f-33c2-4b7d-83d0-f8207a53d10e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[14-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1COC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C(C1OC9C(C(C(C(O9)C)O)O)O)O
SMILES (Isomeric) CC1COC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C(C1OC9C(C(C(C(O9)C)O)O)O)O
InChI InChI=1S/C44H70O18/c1-16-14-56-44(38(54)36(16)60-39-34(52)32(50)29(47)18(3)57-39)17(2)28-26(62-44)13-24-22-8-7-20-11-21(45)12-27(43(20,6)23(22)9-10-42(24,28)5)59-41-37(31(49)25(46)15-55-41)61-40-35(53)33(51)30(48)19(4)58-40/h7,16-19,21-41,45-54H,8-15H2,1-6H3
InChI Key BZCXFEPEKPFLPC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O18
Molecular Weight 887.00 g/mol
Exact Mass 886.45621538 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.21
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[14-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-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 + 0.8347 83.47%
Caco-2 - 0.8843 88.43%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7118 71.18%
P-glycoprotein inhibitior + 0.7344 73.44%
P-glycoprotein substrate + 0.6737 67.37%
CYP3A4 substrate + 0.7595 75.95%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7697 76.97%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7631 76.31%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8544 85.44%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.7782 77.82%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding - 0.5381 53.81%
Glucocorticoid receptor binding + 0.6336 63.36%
Aromatase binding + 0.6249 62.49%
PPAR gamma + 0.7537 75.37%
Honey bee toxicity - 0.5412 54.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9504 95.04%

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 98.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.40% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 94.15% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.77% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.64% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.59% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.67% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.41% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 90.36% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.06% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.49% 89.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.20% 94.50%
CHEMBL1871 P10275 Androgen Receptor 88.60% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.62% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.82% 92.62%
CHEMBL2581 P07339 Cathepsin D 83.52% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.48% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.69% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.78% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.39% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.01% 96.61%

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.
Dracaena cambodiana

Cross-Links

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PubChem 163041879
LOTUS LTS0033442
wikiData Q104950375