PlantaeDB Logo
Login Sign-up

Ivorenoside C

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 6b9ca857-55a8-42d3-8559-d5ed45bebd8f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aS,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1C(=O)C=C4[C@]2(CC[C@@]5([C@H]4[C@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C
InChI InChI=1S/C36H56O12/c1-31(2)9-11-36(30(46)48-29-25(43)24(42)23(41)20(15-37)47-29)12-10-34(5)17(22(36)28(31)45)13-18(39)26-32(3)14-19(40)27(44)33(4,16-38)21(32)7-8-35(26,34)6/h13,19-29,37-38,40-45H,7-12,14-16H2,1-6H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,32+,33-,34-,35-,36+/m1/s1
InChI Key LCYIGVMWOPETLA-WQASEVJDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H56O12
Molecular Weight 680.80 g/mol
Exact Mass 680.37717722 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

Top
RefChem:923855
beta-D-glucopyranosyl-2alpha,3beta,19beta,24-tetrahydroxyolean-11-oxo-olean-12-en-28-oate
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aS,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
CHEMBL4876283

2D Structure

Top
2D Structure of Ivorenoside C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8010 80.10%
Caco-2 - 0.8434 84.34%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8748 87.48%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.7523 75.23%
OATP1B3 inhibitior - 0.3922 39.22%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior - 0.5524 55.24%
P-glycoprotein inhibitior + 0.7066 70.66%
P-glycoprotein substrate - 0.6654 66.54%
CYP3A4 substrate + 0.7163 71.63%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.7914 79.14%
CYP2C9 inhibition - 0.8443 84.43%
CYP2C19 inhibition - 0.8871 88.71%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8403 84.03%
CYP2C8 inhibition + 0.5982 59.82%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6861 68.61%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.6003 60.03%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7311 73.11%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6708 67.08%
Acute Oral Toxicity (c) III 0.8021 80.21%
Estrogen receptor binding + 0.6786 67.86%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding - 0.5524 55.24%
Glucocorticoid receptor binding + 0.7065 70.65%
Aromatase binding + 0.6369 63.69%
PPAR gamma + 0.6583 65.83%
Honey bee toxicity - 0.7657 76.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7150 71.50%
Fish aquatic toxicity + 0.9649 96.49%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.40% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.48% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.47% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.58% 97.36%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.89% 94.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.83% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.64% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.62% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.24% 94.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.17% 94.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.10% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 82.05% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.74% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.50% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.33% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.33% 94.00%

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.
Platycladus orientalis

Cross-Links

Top
PubChem 102263563
NPASS NPC187056