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4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-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 3a783fd4-c35d-4316-ba41-56d38cf5274b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5C4CC(OC5O)C6=CCOC6=O)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5C4CC(OC5O)C6=CCOC6=O)C)CO)O)O)O)O)O
InChI InChI=1S/C32H50O14/c1-13-21(34)23(36)25(38)29(42-13)46-26-24(37)22(35)18(12-33)44-30(26)45-20-7-9-32(4)16-11-17(15-8-10-41-27(15)39)43-28(40)14(16)5-6-19(32)31(20,2)3/h8,13-14,16-26,28-30,33-38,40H,5-7,9-12H2,1-4H3
InChI Key RPQCAISSRKTLEA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O14
Molecular Weight 658.70 g/mol
Exact Mass 658.32005626 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.92
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8269 82.69%
Caco-2 - 0.8816 88.16%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.8397 83.97%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8283 82.83%
P-glycoprotein inhibitior + 0.6527 65.27%
P-glycoprotein substrate - 0.6496 64.96%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8795 87.95%
CYP3A4 inhibition - 0.9296 92.96%
CYP2C9 inhibition - 0.8468 84.68%
CYP2C19 inhibition - 0.8896 88.96%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8915 89.15%
CYP2C8 inhibition + 0.5725 57.25%
CYP inhibitory promiscuity - 0.8491 84.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5939 59.39%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9293 92.93%
Skin irritation - 0.6198 61.98%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.7991 79.91%
Human Ether-a-go-go-Related Gene inhibition + 0.8410 84.10%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7923 79.23%
skin sensitisation - 0.9070 90.70%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8951 89.51%
Acute Oral Toxicity (c) I 0.6587 65.87%
Estrogen receptor binding + 0.6978 69.78%
Androgen receptor binding + 0.7026 70.26%
Thyroid receptor binding - 0.5818 58.18%
Glucocorticoid receptor binding + 0.6160 61.60%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.6637 66.37%
Honey bee toxicity - 0.6114 61.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9738 97.38%

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 98.99% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.46% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.64% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.25% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.77% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 91.41% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.83% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.15% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.57% 100.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.45% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.73% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.34% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.23% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.13% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.89% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.08% 99.17%

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.
Hedychium coronarium

Cross-Links

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PubChem 56670909
LOTUS LTS0224841
wikiData Q105242913