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Methyl 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoate

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

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Internal ID fef5d235-dd00-4637-b9e8-5a1a878000c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44O9/c1-15(26(38)40-8)11-16(32)14-29(5,39)19-13-21(35)31(7)22-17(33)12-18-27(2,3)20(34)9-10-28(18,4)23(22)24(36)25(37)30(19,31)6/h15,18-19,21,25,35,37,39H,9-14H2,1-8H3
InChI Key QIDJKJCRXFDRJP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O9
Molecular Weight 560.70 g/mol
Exact Mass 560.29853298 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.7217 72.17%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8496 84.96%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.8743 87.43%
OATP1B3 inhibitior - 0.3384 33.84%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8439 84.39%
P-glycoprotein inhibitior + 0.6712 67.12%
P-glycoprotein substrate + 0.5830 58.30%
CYP3A4 substrate + 0.7065 70.65%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.9000 90.00%
CYP3A4 inhibition - 0.7684 76.84%
CYP2C9 inhibition - 0.7215 72.15%
CYP2C19 inhibition - 0.7788 77.88%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.8253 82.53%
CYP2C8 inhibition + 0.5432 54.32%
CYP inhibitory promiscuity - 0.9075 90.75%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6682 66.82%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9104 91.04%
Skin irritation + 0.6288 62.88%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4783 47.83%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6405 64.05%
Acute Oral Toxicity (c) I 0.5167 51.67%
Estrogen receptor binding + 0.6326 63.26%
Androgen receptor binding + 0.7073 70.73%
Thyroid receptor binding + 0.6029 60.29%
Glucocorticoid receptor binding + 0.7475 74.75%
Aromatase binding + 0.7435 74.35%
PPAR gamma + 0.6118 61.18%
Honey bee toxicity - 0.6630 66.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6138 61.38%
Fish aquatic toxicity + 0.9939 99.39%

Targets

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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 97.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.40% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.72% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 92.14% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.06% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.33% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.97% 91.07%
CHEMBL2581 P07339 Cathepsin D 87.95% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.94% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 87.61% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.75% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.88% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 85.67% 97.79%
CHEMBL5028 O14672 ADAM10 84.69% 97.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.64% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 84.30% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.26% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.21% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.89% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.70% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.95% 97.50%
CHEMBL2535 P11166 Glucose transporter 81.79% 98.75%

Plants that contains it

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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

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PubChem 14193994
LOTUS LTS0045618
wikiData Q105221314