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6-[3-(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy-4,4,10,13,14-pentamethyl-12-oxo-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic 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

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Internal ID 62154df9-b967-4ca6-81ae-53c93f667e1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[3-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy-4,4,10,13,14-pentamethyl-12-oxo-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical) CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(C(=O)CC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(C)(CC(=O)OC)O)C)C)C
SMILES (Isomeric) CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(C(=O)CC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(C)(CC(=O)OC)O)C)C)C
InChI InChI=1S/C38H58O8/c1-22(24(3)33(42)43)11-12-23(2)25-15-18-37(8)26-13-14-28-34(4,5)30(46-32(41)21-35(6,44)20-31(40)45-10)16-17-36(28,7)27(26)19-29(39)38(25,37)9/h23-25,28,30,44H,1,11-21H2,2-10H3,(H,42,43)
InChI Key QBLJMSZQHKTGMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58O8
Molecular Weight 642.90 g/mol
Exact Mass 642.41316880 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 7.22
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[3-(3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy-4,4,10,13,14-pentamethyl-12-oxo-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 - 0.8128 81.28%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8019 80.19%
OATP2B1 inhibitior - 0.5676 56.76%
OATP1B1 inhibitior + 0.7629 76.29%
OATP1B3 inhibitior - 0.4184 41.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9469 94.69%
P-glycoprotein inhibitior + 0.7833 78.33%
P-glycoprotein substrate + 0.5558 55.58%
CYP3A4 substrate + 0.7185 71.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8878 88.78%
CYP3A4 inhibition - 0.6946 69.46%
CYP2C9 inhibition - 0.8153 81.53%
CYP2C19 inhibition - 0.8817 88.17%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.7656 76.56%
CYP2C8 inhibition + 0.6316 63.16%
CYP inhibitory promiscuity - 0.8749 87.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9151 91.51%
Skin irritation + 0.6187 61.87%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3953 39.53%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6572 65.72%
skin sensitisation - 0.7952 79.52%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6315 63.15%
Acute Oral Toxicity (c) I 0.7195 71.95%
Estrogen receptor binding + 0.7083 70.83%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.5481 54.81%
Glucocorticoid receptor binding + 0.8042 80.42%
Aromatase binding + 0.7680 76.80%
PPAR gamma + 0.6654 66.54%
Honey bee toxicity - 0.7454 74.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.79% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.76% 95.17%
CHEMBL220 P22303 Acetylcholinesterase 89.58% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.55% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.43% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.14% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.13% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.19% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 86.96% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.58% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.82% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.53% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.15% 91.19%
CHEMBL5028 O14672 ADAM10 84.88% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.47% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.69% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.68% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.09% 93.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.90% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.28% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.19% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.55% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.36% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.27% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162901982
LOTUS LTS0000315
wikiData Q104195661