PlantaeDB Logo
Login Sign-up

methyl 4-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

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 f6b06e12-cb31-413b-88c1-6fd97c045667
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 4-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19,21,29,32H,8-14H2,1-7H3
InChI Key KZVNZIIMDVYSNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H42O6
Molecular Weight 474.60 g/mol
Exact Mass 474.29813906 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl 4-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9901 99.01%
Caco-2 - 0.5269 52.69%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8613 86.13%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior - 0.3319 33.19%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8155 81.55%
P-glycoprotein inhibitior - 0.4598 45.98%
P-glycoprotein substrate + 0.5406 54.06%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7578 75.78%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.9343 93.43%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.8431 84.31%
CYP2C8 inhibition + 0.4455 44.55%
CYP inhibitory promiscuity - 0.8265 82.65%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6993 69.93%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9320 93.20%
Skin irritation + 0.6378 63.78%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.6137 61.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4816 48.16%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.7301 73.01%
skin sensitisation - 0.7646 76.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7748 77.48%
Acute Oral Toxicity (c) III 0.6123 61.23%
Estrogen receptor binding + 0.7160 71.60%
Androgen receptor binding + 0.7084 70.84%
Thyroid receptor binding + 0.6178 61.78%
Glucocorticoid receptor binding + 0.7672 76.72%
Aromatase binding + 0.6897 68.97%
PPAR gamma + 0.5548 55.48%
Honey bee toxicity - 0.6406 64.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9954 99.54%

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 97.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 94.40% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 93.50% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.19% 98.95%
CHEMBL240 Q12809 HERG 91.81% 89.76%
CHEMBL221 P23219 Cyclooxygenase-1 90.69% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.56% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.80% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.42% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.14% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.10% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.88% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.16% 85.30%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.13% 88.84%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.09% 95.56%
CHEMBL5028 O14672 ADAM10 82.79% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.30% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.29% 97.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.28% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.99% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.57% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.54% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.29% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.26% 82.69%

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.
There are no matching plants.

Cross-Links

Top
PubChem 72778026
LOTUS LTS0200692
wikiData Q104170744