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14,15,16,17,18,20-Hexahydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

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 266626b9-c591-4a49-9d74-fb761ff9d354
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 14,15,16,17,18,20-hexahydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
SMILES (Canonical) CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5C(C(=O)C7(C6(C(C(C(C7O)O)O)O)C)O)O)C)C
SMILES (Isomeric) CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5C(C(=O)C7(C6(C(C(C(C7O)O)O)O)C)O)O)C)C
InChI InChI=1S/C33H52O15/c1-11-10-45-32(8-16(11)46-29-25(40)22(37)20(35)17(9-34)47-29)12(2)19-15(48-32)7-14-18-13(5-6-30(14,19)3)31(4)26(41)23(38)24(39)28(43)33(31,44)27(42)21(18)36/h11-26,28-29,34-41,43-44H,5-10H2,1-4H3
InChI Key HRWWAAUAZDITCB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H52O15
Molecular Weight 688.80 g/mol
Exact Mass 688.33062095 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.23
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14,15,16,17,18,20-Hexahydroxy-5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7795 77.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.8782 87.82%
P-glycoprotein inhibitior + 0.6500 65.00%
P-glycoprotein substrate - 0.5900 59.00%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.9505 95.05%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.8948 89.48%
CYP2D6 inhibition - 0.9589 95.89%
CYP1A2 inhibition - 0.9134 91.34%
CYP2C8 inhibition + 0.6158 61.58%
CYP inhibitory promiscuity - 0.9439 94.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6468 64.68%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.6781 67.81%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.6824 68.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6594 65.94%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7160 71.60%
skin sensitisation - 0.9458 94.58%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4705 47.05%
Acute Oral Toxicity (c) I 0.7157 71.57%
Estrogen receptor binding + 0.6724 67.24%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding - 0.5739 57.39%
Glucocorticoid receptor binding - 0.4736 47.36%
Aromatase binding + 0.6699 66.99%
PPAR gamma + 0.6316 63.16%
Honey bee toxicity - 0.6450 64.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8713 87.13%

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 97.02% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.98% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.26% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 94.83% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.66% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.92% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.55% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.18% 96.21%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.94% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 88.27% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.64% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.57% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.37% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.36% 85.14%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.99% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 84.85% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.68% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.18% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.67% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.36% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.58% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.34% 86.92%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.28% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.24% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.81% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.73% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.13% 96.77%

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.
Rohdea wattii

Cross-Links

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PubChem 85143562
LOTUS LTS0184807
wikiData Q105032875