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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 e1107a9c-07a5-48e8-9e84-a71af4ca038b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C41H64O14/c1-20-8-13-41(36(51)55-35-33(50)31(48)29(46)24(18-43)53-35)15-14-39(4)21(22(41)16-20)6-7-26-37(2)11-10-27(38(3,19-44)25(37)9-12-40(26,39)5)54-34-32(49)30(47)28(45)23(17-42)52-34/h6,22-35,42-50H,1,7-19H2,2-5H3
InChI Key VPZKILYKYLHBKM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

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] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6716 67.16%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8176 81.76%
OATP2B1 inhibitior - 0.8669 86.69%
OATP1B1 inhibitior + 0.8352 83.52%
OATP1B3 inhibitior - 0.4065 40.65%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.5395 53.95%
P-glycoprotein inhibitior + 0.7199 71.99%
P-glycoprotein substrate - 0.7307 73.07%
CYP3A4 substrate + 0.7097 70.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9326 93.26%
CYP2C9 inhibition - 0.9065 90.65%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9483 94.83%
CYP1A2 inhibition - 0.8607 86.07%
CYP2C8 inhibition + 0.6841 68.41%
CYP inhibitory promiscuity - 0.9492 94.92%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6551 65.51%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.5832 58.32%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7208 72.08%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9045 90.45%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.6499 64.99%
Acute Oral Toxicity (c) III 0.7034 70.34%
Estrogen receptor binding + 0.7472 74.72%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding - 0.5602 56.02%
Glucocorticoid receptor binding + 0.6073 60.73%
Aromatase binding + 0.6164 61.64%
PPAR gamma + 0.7023 70.23%
Honey bee toxicity - 0.7537 75.37%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9726 97.26%

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 97.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.69% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 90.03% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.80% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.23% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.69% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL5028 O14672 ADAM10 83.65% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.11% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.51% 99.17%
CHEMBL233 P35372 Mu opioid receptor 81.52% 97.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.34% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.75% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.52% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.25% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.07% 95.89%

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.
Anredera baselloides

Cross-Links

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PubChem 14888774
LOTUS LTS0213470
wikiData Q105291123