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3-[2-[6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-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 74b1585a-56a9-4678-ae27-e884dbebf8d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 3-[2-[6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILES (Canonical) CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CCC(C2=C)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)C
SMILES (Isomeric) CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CCC(C2=C)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)C
InChI InChI=1S/C31H48O12/c1-16-7-9-30(4)17(2)19(5-6-21(30)29(16,3)10-8-18-11-22(33)39-12-18)42-27-25(36)24(35)23(34)20(43-27)13-40-28-26(37)31(38,14-32)15-41-28/h11,16,19-21,23-28,32,34-38H,2,5-10,12-15H2,1,3-4H3
InChI Key UKQPKSUMKQCUJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O12
Molecular Weight 612.70 g/mol
Exact Mass 612.31457696 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.31
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2-[6-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-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 + 0.7538 75.38%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 0.5855 58.55%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5898 58.98%
P-glycoprotein inhibitior + 0.6599 65.99%
P-glycoprotein substrate + 0.5480 54.80%
CYP3A4 substrate + 0.7147 71.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.8938 89.38%
CYP2C9 inhibition - 0.9052 90.52%
CYP2C19 inhibition - 0.9058 90.58%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.6654 66.54%
CYP inhibitory promiscuity - 0.9448 94.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6095 60.95%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9343 93.43%
Skin irritation + 0.5635 56.35%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7289 72.89%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6458 64.58%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4914 49.14%
Acute Oral Toxicity (c) I 0.6606 66.06%
Estrogen receptor binding + 0.7572 75.72%
Androgen receptor binding + 0.6822 68.22%
Thyroid receptor binding - 0.5570 55.70%
Glucocorticoid receptor binding + 0.6691 66.91%
Aromatase binding + 0.7356 73.56%
PPAR gamma + 0.6280 62.80%
Honey bee toxicity - 0.6616 66.16%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9662 96.62%

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 99.27% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.23% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 97.38% 83.57%
CHEMBL2581 P07339 Cathepsin D 96.23% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.87% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.40% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.10% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.97% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.80% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.13% 86.33%
CHEMBL5957 P21589 5'-nucleotidase 87.43% 97.78%
CHEMBL1937 Q92769 Histone deacetylase 2 85.36% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.04% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.23% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.11% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 83.93% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.56% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.42% 95.71%
CHEMBL4530 P00488 Coagulation factor XIII 83.29% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.03% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.77% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.67% 86.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.09% 97.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.07% 92.86%

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.
Casearia sylvestris

Cross-Links

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PubChem 75032899
LOTUS LTS0167652
wikiData Q105274809