PlantaeDB Logo
Login Sign-up

Methyl 6-(3,12-dihydroxy-4,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate

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 55305e04-24e0-4787-bd72-3ddd3b38d061
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name methyl 6-(3,12-dihydroxy-4,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-27-23(15-26(33)30(20,21)6)29(5)13-12-24(31)19(4)22(29)14-25(27)32/h17-22,24,26,31,33H,1,8-15H2,2-7H3
InChI Key RYROPCNVGGONIU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 6-(3,12-dihydroxy-4,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.6809 68.09%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8322 83.22%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8342 83.42%
OATP1B3 inhibitior - 0.4660 46.60%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7553 75.53%
BSEP inhibitior + 0.8189 81.89%
P-glycoprotein inhibitior + 0.6209 62.09%
P-glycoprotein substrate + 0.5901 59.01%
CYP3A4 substrate + 0.7002 70.02%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7435 74.35%
CYP2C9 inhibition - 0.8492 84.92%
CYP2C19 inhibition - 0.9088 90.88%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition - 0.8586 85.86%
CYP2C8 inhibition - 0.6805 68.05%
CYP inhibitory promiscuity - 0.8898 88.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7064 70.64%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9400 94.00%
Skin irritation + 0.6300 63.00%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.6879 68.79%
Human Ether-a-go-go-Related Gene inhibition - 0.6719 67.19%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8317 83.17%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.5986 59.86%
Acute Oral Toxicity (c) III 0.5191 51.91%
Estrogen receptor binding + 0.6934 69.34%
Androgen receptor binding + 0.7609 76.09%
Thyroid receptor binding + 0.6113 61.13%
Glucocorticoid receptor binding + 0.7531 75.31%
Aromatase binding + 0.6838 68.38%
PPAR gamma + 0.5802 58.02%
Honey bee toxicity - 0.6627 66.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9973 99.73%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.70% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.87% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.47% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 90.69% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.68% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.14% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.25% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.72% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.38% 91.07%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.70% 98.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.69% 93.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.33% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.30% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.91% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.90% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.20% 97.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.99% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.65% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.92% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.23% 93.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.15% 95.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.14% 96.00%
CHEMBL5028 O14672 ADAM10 81.12% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.49% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.18% 89.05%

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 76011196
LOTUS LTS0181880
wikiData Q105248020