PlantaeDB Logo
Login Sign-up

[6,14-Dihydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

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

Top
Internal ID 13f4bc2b-5cb7-442d-9486-f00b7a274966
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [6,14-dihydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1C23CCC4C(C2CCC(C3)C1(COC5C(C(C(C(O5)CO)O)O)O)O)(CCC(C4(CO)CO)O)C
SMILES (Isomeric) CC(=O)OC1C23CCC4C(C2CCC(C3)C1(COC5C(C(C(C(O5)CO)O)O)O)O)(CCC(C4(CO)CO)O)C
InChI InChI=1S/C28H46O12/c1-14(32)39-24-26-8-5-18-25(2,7-6-19(33)27(18,11-30)12-31)17(26)4-3-15(9-26)28(24,37)13-38-23-22(36)21(35)20(34)16(10-29)40-23/h15-24,29-31,33-37H,3-13H2,1-2H3
InChI Key KPBCFYROXAXRQW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H46O12
Molecular Weight 574.70 g/mol
Exact Mass 574.29892690 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.58
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6,14-Dihydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5755 57.55%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6733 67.33%
OATP2B1 inhibitior - 0.5862 58.62%
OATP1B1 inhibitior + 0.8798 87.98%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7784 77.84%
BSEP inhibitior - 0.8486 84.86%
P-glycoprotein inhibitior - 0.5448 54.48%
P-glycoprotein substrate - 0.7214 72.14%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.9135 91.35%
CYP2C9 inhibition - 0.8835 88.35%
CYP2C19 inhibition - 0.8060 80.60%
CYP2D6 inhibition - 0.9542 95.42%
CYP1A2 inhibition - 0.8632 86.32%
CYP2C8 inhibition + 0.4475 44.75%
CYP inhibitory promiscuity - 0.9704 97.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7423 74.23%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.6789 67.89%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6859 68.59%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7723 77.23%
skin sensitisation - 0.9362 93.62%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6078 60.78%
Acute Oral Toxicity (c) I 0.4993 49.93%
Estrogen receptor binding + 0.7220 72.20%
Androgen receptor binding + 0.6323 63.23%
Thyroid receptor binding - 0.5717 57.17%
Glucocorticoid receptor binding + 0.5609 56.09%
Aromatase binding + 0.7104 71.04%
PPAR gamma + 0.5616 56.16%
Honey bee toxicity - 0.7245 72.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8369 83.69%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.47% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 92.41% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.06% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.94% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.84% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.73% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.41% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.71% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.42% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.97% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.64% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.98% 98.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.70% 82.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.44% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 82.40% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.16% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.04% 97.28%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.79% 96.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.75% 92.86%
CHEMBL340 P08684 Cytochrome P450 3A4 81.50% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.18% 89.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.15% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.75% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.55% 99.17%
CHEMBL5028 O14672 ADAM10 80.47% 97.50%

Plants that contains it

Top
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.
Diplospora dubia

Cross-Links

Top
PubChem 163057958
LOTUS LTS0207667
wikiData Q105144091