PlantaeDB Logo
Login Sign-up

4,4,8,14-tetramethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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 53007799-5537-46db-8124-7d11e417e749
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4,4,8,14-tetramethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C)OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C)OC6C(C(C(C(O6)CO)O)O)O)C
InChI InChI=1S/C42H70O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,21,23-37,43-44,46-51H,8,10-20H2,1-7H3
InChI Key KYOLZPWUUFSKDQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H70O13
Molecular Weight 783.00 g/mol
Exact Mass 782.48164228 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4,4,8,14-tetramethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7262 72.62%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8444 84.44%
OATP2B1 inhibitior - 0.8699 86.99%
OATP1B1 inhibitior + 0.8237 82.37%
OATP1B3 inhibitior - 0.2896 28.96%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior - 0.5088 50.88%
P-glycoprotein inhibitior + 0.7781 77.81%
P-glycoprotein substrate - 0.7595 75.95%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.9669 96.69%
CYP2C9 inhibition - 0.8602 86.02%
CYP2C19 inhibition - 0.9019 90.19%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.8843 88.43%
CYP2C8 inhibition + 0.6782 67.82%
CYP inhibitory promiscuity - 0.9159 91.59%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6585 65.85%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.6056 60.56%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7288 72.88%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5192 51.92%
skin sensitisation - 0.9039 90.39%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.7554 75.54%
Acute Oral Toxicity (c) III 0.5537 55.37%
Estrogen receptor binding + 0.7458 74.58%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding - 0.5560 55.60%
Glucocorticoid receptor binding + 0.6921 69.21%
Aromatase binding + 0.6539 65.39%
PPAR gamma + 0.7227 72.27%
Honey bee toxicity - 0.5717 57.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9605 96.05%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.88% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.27% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.77% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.88% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.42% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.09% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.37% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.38% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.28% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.11% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.60% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.79% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.58% 99.17%
CHEMBL259 P32245 Melanocortin receptor 4 82.45% 95.38%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.34% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.27% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.18% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.97% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.26% 93.00%

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.
Gymnema sylvestre

Cross-Links

Top
PubChem 162897866
LOTUS LTS0023386
wikiData Q105147824