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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-hydroxy-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

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 df3d9615-2000-48c2-8c9a-f79792f4a7a6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-hydroxy-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILES (Canonical) CC(CO)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC(CO)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C)O)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C32H48O15/c1-13(10-33)15-9-14-5-6-18-31(2,19(14)22(38)27(15)46-28-25(41)23(39)20(36)16(11-34)44-28)7-4-8-32(18,3)30(43)47-29-26(42)24(40)21(37)17(12-35)45-29/h9,13,16-18,20-21,23-26,28-29,33-42H,4-8,10-12H2,1-3H3
InChI Key KJRLDWGHZUUHJO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O15
Molecular Weight 672.70 g/mol
Exact Mass 672.29932082 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.98
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-hydroxy-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6139 61.39%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7880 78.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8323 83.23%
OATP1B3 inhibitior + 0.8157 81.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5620 56.20%
P-glycoprotein inhibitior + 0.6105 61.05%
P-glycoprotein substrate - 0.6341 63.41%
CYP3A4 substrate + 0.6830 68.30%
CYP2C9 substrate - 0.7883 78.83%
CYP2D6 substrate - 0.8382 83.82%
CYP3A4 inhibition - 0.9448 94.48%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.8580 85.80%
CYP2D6 inhibition - 0.9593 95.93%
CYP1A2 inhibition - 0.7133 71.33%
CYP2C8 inhibition + 0.5700 57.00%
CYP inhibitory promiscuity - 0.9446 94.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6949 69.49%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.7764 77.64%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4377 43.77%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7723 77.23%
skin sensitisation - 0.9389 93.89%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9425 94.25%
Acute Oral Toxicity (c) III 0.5151 51.51%
Estrogen receptor binding + 0.7474 74.74%
Androgen receptor binding + 0.6494 64.94%
Thyroid receptor binding - 0.5880 58.80%
Glucocorticoid receptor binding + 0.5748 57.48%
Aromatase binding + 0.6291 62.91%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.8083 80.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7155 71.55%
Fish aquatic toxicity + 0.9593 95.93%

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 99.55% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.20% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.17% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.22% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.92% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.20% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 88.42% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.09% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 87.89% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.79% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.15% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.58% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.64% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.53% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.89% 92.62%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 82.08% 97.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.04% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.96% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 81.68% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.50% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 81.00% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.92% 97.33%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.82% 93.33%
CHEMBL233 P35372 Mu opioid receptor 80.61% 97.93%

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.
Clerodendrum bungei

Cross-Links

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PubChem 74342784
LOTUS LTS0224046
wikiData Q105141935