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14-[5-Hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',10,16-tetrol

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 976a18a9-e3b6-4606-a0a7-3c36f2205fcd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',10,16-tetrol
SMILES (Canonical) CC1COC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)C(C1O)O
SMILES (Isomeric) CC1COC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)C(C1O)O
InChI InChI=1S/C44H70O20/c1-15-13-58-44(38(56)29(15)49)16(2)28-24(64-44)10-21-20-7-6-18-8-19(46)9-27(42(18,4)22(20)11-26(48)43(21,28)5)61-41-37(63-40-35(55)33(53)30(50)17(3)59-40)36(32(52)25(12-45)60-41)62-39-34(54)31(51)23(47)14-57-39/h6,15-17,19-41,45-56H,7-14H2,1-5H3
InChI Key MJVNBZSWECNFRZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O20
Molecular Weight 919.00 g/mol
Exact Mass 918.44604462 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.26
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[5-Hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',10,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7621 76.21%
Caco-2 - 0.8844 88.44%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6715 67.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8521 85.21%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6186 61.86%
P-glycoprotein inhibitior + 0.7241 72.41%
P-glycoprotein substrate + 0.7213 72.13%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9125 91.25%
CYP2C9 inhibition - 0.9251 92.51%
CYP2C19 inhibition - 0.9163 91.63%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.9065 90.65%
CYP2C8 inhibition + 0.7781 77.81%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5411 54.11%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.5923 59.23%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis - 0.6218 62.18%
Human Ether-a-go-go-Related Gene inhibition + 0.7694 76.94%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7999 79.99%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8097 80.97%
Acute Oral Toxicity (c) I 0.6153 61.53%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7360 73.60%
Thyroid receptor binding - 0.5541 55.41%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6452 64.52%
PPAR gamma + 0.7360 73.60%
Honey bee toxicity - 0.5384 53.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9416 94.16%

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 98.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.50% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.35% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.73% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.60% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.81% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.62% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.64% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 86.18% 94.73%
CHEMBL2581 P07339 Cathepsin D 85.30% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.67% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.27% 92.88%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.98% 80.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.61% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.61% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.35% 97.25%

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.
Brodiaea californica

Cross-Links

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PubChem 73109591
LOTUS LTS0035797
wikiData Q105165684