PlantaeDB Logo
Login Sign-up

(2R,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic 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 356a65b2-d7b4-49cb-b87b-48fcab421f67
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O7/c1-14(9-16(30)10-15(2)26(35)36)17-11-19(32)24-23-18(31)12-21-27(3,4)22(34)7-8-28(21,5)25(23)20(33)13-29(17,24)6/h14-15,17-18,21-22,24,31,34H,7-13H2,1-6H3,(H,35,36)/t14-,15-,17-,18+,21+,22+,24+,28+,29-/m1/s1
InChI Key JLFXEDLGDDWQPQ-OGRUGFPUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H42O7
Molecular Weight 502.60 g/mol
Exact Mass 502.29305367 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.7082 70.82%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8772 87.72%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8857 88.57%
OATP1B3 inhibitior - 0.3579 35.79%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6032 60.32%
BSEP inhibitior + 0.7893 78.93%
P-glycoprotein inhibitior - 0.4869 48.69%
P-glycoprotein substrate - 0.5497 54.97%
CYP3A4 substrate + 0.6719 67.19%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8336 83.36%
CYP2C9 inhibition - 0.9379 93.79%
CYP2C19 inhibition - 0.9621 96.21%
CYP2D6 inhibition - 0.9619 96.19%
CYP1A2 inhibition - 0.9570 95.70%
CYP2C8 inhibition - 0.6590 65.90%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7059 70.59%
Eye corrosion - 0.9957 99.57%
Eye irritation - 0.9392 93.92%
Skin irritation + 0.7169 71.69%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.6044 60.44%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.6491 64.91%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7788 77.88%
Acute Oral Toxicity (c) III 0.6954 69.54%
Estrogen receptor binding + 0.6453 64.53%
Androgen receptor binding + 0.7029 70.29%
Thyroid receptor binding + 0.6117 61.17%
Glucocorticoid receptor binding + 0.7626 76.26%
Aromatase binding + 0.6803 68.03%
PPAR gamma + 0.5844 58.44%
Honey bee toxicity - 0.8027 80.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.51% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.33% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.86% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.17% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.11% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.84% 96.38%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 89.71% 88.84%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.24% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.10% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 87.40% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 83.60% 91.19%
CHEMBL237 P41145 Kappa opioid receptor 82.67% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.47% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.27% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.17% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.08% 89.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.14% 96.37%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.04% 95.89%
CHEMBL5028 O14672 ADAM10 80.65% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.01% 93.56%

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 163033913
LOTUS LTS0119759
wikiData Q105130696