PlantaeDB Logo
Login Sign-up

17-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-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

Top
Internal ID c0edde26-0a72-404a-bacd-9695e9b36c95
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 17-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
SMILES (Canonical) CC12CCC3C(=CC(=O)O3)C1CCC45C2CCC(C4)C(C5)(CO)OC6C(C(C(C(O6)COC7C(C(CO7)(CO)O)O)O)O)O
SMILES (Isomeric) CC12CCC3C(=CC(=O)O3)C1CCC45C2CCC(C4)C(C5)(CO)OC6C(C(C(C(O6)COC7C(C(CO7)(CO)O)O)O)O)O
InChI InChI=1S/C31H46O13/c1-28-6-5-18-16(8-21(34)42-18)17(28)4-7-29-9-15(2-3-20(28)29)31(11-29,13-33)44-26-24(37)23(36)22(35)19(43-26)10-40-27-25(38)30(39,12-32)14-41-27/h8,15,17-20,22-27,32-33,35-39H,2-7,9-14H2,1H3
InChI Key IRNYTXGZROFQNV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H46O13
Molecular Weight 626.70 g/mol
Exact Mass 626.29384152 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.13
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 17-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8286 82.86%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.6650 66.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 0.5909 59.09%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5824 58.24%
P-glycoprotein inhibitior + 0.6087 60.87%
P-glycoprotein substrate + 0.5285 52.85%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8914 89.14%
CYP3A4 inhibition - 0.9566 95.66%
CYP2C9 inhibition - 0.8868 88.68%
CYP2C19 inhibition - 0.8681 86.81%
CYP2D6 inhibition - 0.9207 92.07%
CYP1A2 inhibition - 0.8669 86.69%
CYP2C8 inhibition + 0.5619 56.19%
CYP inhibitory promiscuity - 0.9391 93.91%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5553 55.53%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9287 92.87%
Skin irritation - 0.5700 57.00%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8680 86.80%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6833 68.33%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7176 71.76%
Acute Oral Toxicity (c) III 0.4229 42.29%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.6943 69.43%
Thyroid receptor binding - 0.5842 58.42%
Glucocorticoid receptor binding - 0.4896 48.96%
Aromatase binding + 0.6901 69.01%
PPAR gamma + 0.5304 53.04%
Honey bee toxicity - 0.7547 75.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9418 94.18%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.40% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.94% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.34% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.26% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.91% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.89% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.79% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.26% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.04% 90.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.55% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.53% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.48% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.32% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.25% 94.75%
CHEMBL5957 P21589 5'-nucleotidase 84.55% 97.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.22% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 83.21% 93.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.10% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.77% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.73% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 82.54% 92.50%
CHEMBL2581 P07339 Cathepsin D 81.54% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.44% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.37% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.26% 97.25%
CHEMBL4530 P00488 Coagulation factor XIII 80.30% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.15% 95.89%

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 73657380
LOTUS LTS0057265
wikiData Q105118988