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6-[7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic 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 42a5fa33-2398-46b0-8046-631e223aa145
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
SMILES (Canonical) CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CCC(=C(C)C(=O)O)C3CCCO)C)C)C
SMILES (Isomeric) CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CCC(=C(C)C(=O)O)C3CCCO)C)C)C
InChI InChI=1S/C30H48O5/c1-19(9-7-10-20(2)26(32)33)23-14-15-30(6)25-13-12-22(21(3)27(34)35)24(11-8-18-31)28(25,4)16-17-29(23,30)5/h10,19,23-25,31H,7-9,11-18H2,1-6H3,(H,32,33)(H,34,35)
InChI Key ATZQJRLRJKPHQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.86
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[7-(1-carboxyethylidene)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.6078 60.78%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7652 76.52%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8004 80.04%
OATP1B3 inhibitior + 0.8956 89.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6547 65.47%
BSEP inhibitior + 0.7532 75.32%
P-glycoprotein inhibitior + 0.6254 62.54%
P-glycoprotein substrate - 0.5245 52.45%
CYP3A4 substrate + 0.6644 66.44%
CYP2C9 substrate - 0.8008 80.08%
CYP2D6 substrate - 0.9158 91.58%
CYP3A4 inhibition - 0.6465 64.65%
CYP2C9 inhibition - 0.9100 91.00%
CYP2C19 inhibition - 0.9543 95.43%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.9108 91.08%
CYP2C8 inhibition + 0.4433 44.33%
CYP inhibitory promiscuity - 0.8450 84.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6859 68.59%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9362 93.62%
Skin irritation - 0.5643 56.43%
Skin corrosion - 0.9727 97.27%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7265 72.65%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6487 64.87%
skin sensitisation - 0.7413 74.13%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7188 71.88%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8388 83.88%
Acute Oral Toxicity (c) III 0.6932 69.32%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.8060 80.60%
Thyroid receptor binding + 0.6466 64.66%
Glucocorticoid receptor binding + 0.8178 81.78%
Aromatase binding + 0.8057 80.57%
PPAR gamma + 0.6904 69.04%
Honey bee toxicity - 0.8366 83.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9967 99.67%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.79% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.88% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 90.36% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.33% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.81% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.62% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.67% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.61% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.09% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.97% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.94% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.54% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.13% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.78% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 83.62% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.45% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.19% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 82.49% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.66% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.06% 95.89%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.93% 96.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.70% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.66% 98.33%
CHEMBL237 P41145 Kappa opioid receptor 80.32% 98.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.01% 97.50%

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 162815196
LOTUS LTS0006720
wikiData Q103816426