17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

Details

Top
Internal ID 748c32e8-c270-4435-bfc5-2429682d8d6e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)O)C)C
InChI InChI=1S/C30H52O5/c1-25(2,34)12-9-13-30(8,35)24-19(32)17-29(7)23(24)18(31)16-21-27(5)14-11-22(33)26(3,4)20(27)10-15-28(21,29)6/h9,12,18-24,31-35H,10-11,13-17H2,1-8H3
InChI Key XDCOXHMIJKGFNL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H52O5
Molecular Weight 492.70 g/mol
Exact Mass 492.38147475 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.7034 70.34%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4952 49.52%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7716 77.16%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.7393 73.93%
CYP3A4 substrate + 0.6994 69.94%
CYP2C9 substrate - 0.7657 76.57%
CYP2D6 substrate - 0.7563 75.63%
CYP3A4 inhibition - 0.8004 80.04%
CYP2C9 inhibition - 0.8804 88.04%
CYP2C19 inhibition - 0.8303 83.03%
CYP2D6 inhibition - 0.9642 96.42%
CYP1A2 inhibition - 0.8315 83.15%
CYP2C8 inhibition + 0.4654 46.54%
CYP inhibitory promiscuity - 0.7867 78.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7021 70.21%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9336 93.36%
Skin irritation + 0.5757 57.57%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3634 36.34%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.7086 70.86%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8429 84.29%
Acute Oral Toxicity (c) I 0.7322 73.22%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.6373 63.73%
Glucocorticoid receptor binding + 0.7170 71.70%
Aromatase binding + 0.7596 75.96%
PPAR gamma + 0.5904 59.04%
Honey bee toxicity - 0.6698 66.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.68% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.29% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.91% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.51% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.80% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.00% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 86.84% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.70% 91.11%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.57% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.78% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.48% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.40% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.37% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.24% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 84.49% 94.75%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 83.95% 97.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.91% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.50% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.43% 85.31%
CHEMBL1914 P06276 Butyrylcholinesterase 82.86% 95.00%
CHEMBL1871 P10275 Androgen Receptor 81.35% 96.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.57% 90.24%
CHEMBL1977 P11473 Vitamin D receptor 80.32% 99.43%

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.
Commiphora confusa

Cross-Links

Top
PubChem 85403666
LOTUS LTS0274072
wikiData Q105325635