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2-[[4,7-Dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-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 b9c03469-06b0-4cdc-9712-750b913dc64a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[4,7-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CO)C1=C(C(=C2C(=C1)CCC3C2(CCC(C3(C)C)O)C)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) CC(CO)C1=C(C(=C2C(=C1)CCC3C2(CCC(C3(C)C)O)C)O)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C26H40O9/c1-12(10-27)14-9-13-5-6-16-25(2,3)17(29)7-8-26(16,4)18(13)20(31)23(14)35-24-22(33)21(32)19(30)15(11-28)34-24/h9,12,15-17,19,21-22,24,27-33H,5-8,10-11H2,1-4H3
InChI Key IACPYMAYLYRWCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40O9
Molecular Weight 496.60 g/mol
Exact Mass 496.26723285 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.67
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4,7-Dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-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 + 0.7640 76.40%
Caco-2 - 0.7586 75.86%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7410 74.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8569 85.69%
OATP1B3 inhibitior + 0.8382 83.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5697 56.97%
P-glycoprotein inhibitior - 0.5911 59.11%
P-glycoprotein substrate - 0.7766 77.66%
CYP3A4 substrate + 0.6552 65.52%
CYP2C9 substrate - 0.7779 77.79%
CYP2D6 substrate - 0.7893 78.93%
CYP3A4 inhibition - 0.8625 86.25%
CYP2C9 inhibition - 0.8543 85.43%
CYP2C19 inhibition - 0.8067 80.67%
CYP2D6 inhibition - 0.9472 94.72%
CYP1A2 inhibition - 0.6485 64.85%
CYP2C8 inhibition + 0.4850 48.50%
CYP inhibitory promiscuity - 0.9515 95.15%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7042 70.42%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9363 93.63%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4014 40.14%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9233 92.33%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9049 90.49%
Acute Oral Toxicity (c) III 0.5618 56.18%
Estrogen receptor binding + 0.6973 69.73%
Androgen receptor binding + 0.6019 60.19%
Thyroid receptor binding + 0.5566 55.66%
Glucocorticoid receptor binding + 0.7303 73.03%
Aromatase binding + 0.7056 70.56%
PPAR gamma + 0.6510 65.10%
Honey bee toxicity - 0.8096 80.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9479 94.79%

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 99.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.54% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.51% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.20% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.09% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.31% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.34% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.58% 89.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.47% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.25% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.91% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.74% 89.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 84.87% 93.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.00% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 83.07% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.57% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.54% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.71% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.50% 92.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.48% 99.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.32% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.11% 95.56%

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 74342783
LOTUS LTS0051262
wikiData Q105036026