PlantaeDB Logo
Login Sign-up

6-Hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

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 c96268cf-2aa8-4fb2-9a73-d131f6c116a0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C
SMILES (Isomeric) CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C
InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)
InChI Key RLRGKMMFFVWPHT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H50O3
Molecular Weight 470.70 g/mol
Exact Mass 470.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 9.60
Atomic LogP (AlogP) 7.48
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecane-7-carboxylic acid

2D Structure

Top
2D Structure of 6-Hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.5436 54.36%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6211 62.11%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior - 0.2234 22.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6583 65.83%
P-glycoprotein inhibitior - 0.5893 58.93%
P-glycoprotein substrate - 0.6274 62.74%
CYP3A4 substrate + 0.6451 64.51%
CYP2C9 substrate - 0.6653 66.53%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.8445 84.45%
CYP2C9 inhibition - 0.6333 63.33%
CYP2C19 inhibition - 0.7739 77.39%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.8552 85.52%
CYP2C8 inhibition - 0.6509 65.09%
CYP inhibitory promiscuity - 0.7837 78.37%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6369 63.69%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9295 92.95%
Skin irritation + 0.5467 54.67%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.7965 79.65%
Human Ether-a-go-go-Related Gene inhibition - 0.5883 58.83%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6334 63.34%
skin sensitisation - 0.6656 66.56%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7780 77.80%
Acute Oral Toxicity (c) I 0.7007 70.07%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.7484 74.84%
Thyroid receptor binding + 0.6688 66.88%
Glucocorticoid receptor binding + 0.7483 74.83%
Aromatase binding + 0.7090 70.90%
PPAR gamma + 0.6279 62.79%
Honey bee toxicity - 0.8238 82.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.9972 99.72%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.32% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 91.26% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.65% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.95% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.81% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.70% 95.17%
CHEMBL2581 P07339 Cathepsin D 87.93% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.77% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.53% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.06% 92.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.05% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.97% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.51% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 83.56% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.56% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.13% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.04% 95.89%
CHEMBL233 P35372 Mu opioid receptor 82.41% 97.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.96% 85.31%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 81.94% 82.05%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.18% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.54% 96.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.41% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.19% 95.50%

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.
Gardenia thailandica

Cross-Links

Top
PubChem 75595916
LOTUS LTS0000404
wikiData Q105240460