PlantaeDB Logo
Login Sign-up

[(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] dodecanoate

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 9d9d7a48-0e69-47a4-9e93-891bbf67a99d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)CO)C)C
SMILES (Isomeric) CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C)CO)C)C
InChI InChI=1S/C42H72O4/c1-9-10-11-12-13-14-15-16-17-18-36(45)46-35-23-25-39(5)32(38(35,3)4)22-26-41(7)33(39)20-19-31-37-29(2)30(28-43)21-24-40(37,6)34(44)27-42(31,41)8/h21,29,31-35,37,43-44H,9-20,22-28H2,1-8H3/t29-,31-,32+,33-,34+,35+,37-,39+,40-,41-,42-/m1/s1
InChI Key XJPCGSWCYFYIED-BIUOEKLFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H72O4
Molecular Weight 641.00 g/mol
Exact Mass 640.54306077 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 12.00
Atomic LogP (AlogP) 10.44
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-8-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] dodecanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.8178 81.78%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8520 85.20%
OATP2B1 inhibitior - 0.5652 56.52%
OATP1B1 inhibitior + 0.8069 80.69%
OATP1B3 inhibitior + 0.8749 87.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6411 64.11%
BSEP inhibitior + 0.8674 86.74%
P-glycoprotein inhibitior + 0.7067 70.67%
P-glycoprotein substrate + 0.5175 51.75%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.5194 51.94%
CYP2C9 inhibition - 0.7882 78.82%
CYP2C19 inhibition - 0.8986 89.86%
CYP2D6 inhibition - 0.9018 90.18%
CYP1A2 inhibition - 0.8802 88.02%
CYP2C8 inhibition + 0.7008 70.08%
CYP inhibitory promiscuity - 0.6895 68.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6957 69.57%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.5574 55.74%
Skin corrosion - 0.9753 97.53%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4047 40.47%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7425 74.25%
skin sensitisation - 0.7747 77.47%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8784 87.84%
Acute Oral Toxicity (c) III 0.7476 74.76%
Estrogen receptor binding + 0.6660 66.60%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding - 0.5766 57.66%
Glucocorticoid receptor binding - 0.4668 46.68%
Aromatase binding + 0.6153 61.53%
PPAR gamma + 0.6052 60.52%
Honey bee toxicity - 0.8187 81.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6918 69.18%
Fish aquatic toxicity + 0.9949 99.49%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.51% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.15% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.60% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 92.34% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.73% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.52% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.33% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.63% 96.61%
CHEMBL1871 P10275 Androgen Receptor 89.56% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.23% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.97% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.38% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.37% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.74% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.05% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.83% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.54% 92.94%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.03% 82.50%
CHEMBL5028 O14672 ADAM10 81.72% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.56% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%

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.
Arnica lonchophylla

Cross-Links

Top
PubChem 163044183
LOTUS LTS0274654
wikiData Q105329120