PlantaeDB Logo
Login Sign-up

[(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-9-acetyloxy-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,14b-pentamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 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 755e4b22-d145-40a7-b2d0-e9ac2e4235c3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-9-acetyloxy-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,14b-pentamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5C4CC(C(C5OC(=O)C)O)(CO)O)C)C)C
SMILES (Isomeric) CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@H]5[C@H]4C[C@@]([C@@H]([C@@H]5OC(=O)C)O)(CO)O)C)C)C
InChI InChI=1S/C32H50O7/c1-18(34)38-25-12-13-29(5)23(28(25,3)4)11-15-31(7)24(29)9-8-22-21-16-32(37,17-33)27(36)26(39-19(2)35)20(21)10-14-30(22,31)6/h8,20-21,23-27,33,36-37H,9-17H2,1-7H3/t20-,21-,23+,24-,25-,26-,27-,29+,30-,31-,32+/m1/s1
InChI Key RRFGTFQWPKGMAG-WALMEVMFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H50O7
Molecular Weight 546.70 g/mol
Exact Mass 546.35565393 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-9-acetyloxy-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,14b-pentamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9579 95.79%
Caco-2 - 0.7719 77.19%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8995 89.95%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.7202 72.02%
OATP1B3 inhibitior - 0.5316 53.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5818 58.18%
BSEP inhibitior + 0.5776 57.76%
P-glycoprotein inhibitior + 0.6643 66.43%
P-glycoprotein substrate - 0.7153 71.53%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.7984 79.84%
CYP2C9 inhibition - 0.7601 76.01%
CYP2C19 inhibition - 0.8999 89.99%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.5674 56.74%
CYP inhibitory promiscuity - 0.9441 94.41%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7441 74.41%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9289 92.89%
Skin irritation - 0.5211 52.11%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4818 48.18%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8894 88.94%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6036 60.36%
Acute Oral Toxicity (c) III 0.7777 77.77%
Estrogen receptor binding + 0.6446 64.46%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7584 75.84%
Aromatase binding + 0.7679 76.79%
PPAR gamma + 0.6374 63.74%
Honey bee toxicity - 0.7326 73.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9916 99.16%

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 98.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.52% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.93% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.50% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.95% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.90% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 88.05% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.98% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.15% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.83% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.58% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.40% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.12% 96.77%
CHEMBL2581 P07339 Cathepsin D 80.29% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.27% 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.
Saussurea muliensis

Cross-Links

Top
PubChem 44577084
LOTUS LTS0003435
wikiData Q105243992