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(E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,13S,15R,16R)-7,7,13,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-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 87413aaa-095f-4e64-8242-f71a7557d722
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,13S,15R,16R)-7,7,13,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
SMILES (Canonical) CC1CC(C2(C1C3CCC4C(C(=O)CCC45C3(C5)CC2)(C)C)C)C(C)CCC=C(C)C(=O)O
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@]2([C@@H]1[C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC2)CCC(=O)C4(C)C)C)[C@H](C)CC/C=C(\C)/C(=O)O
InChI InChI=1S/C30H46O3/c1-18(8-7-9-19(2)26(32)33)22-16-20(3)25-21-10-11-23-27(4,5)24(31)12-13-30(23)17-29(21,30)15-14-28(22,25)6/h9,18,20-23,25H,7-8,10-17H2,1-6H3,(H,32,33)/b19-9+/t18-,20+,21+,22-,23+,25+,28-,29+,30-/m1/s1
InChI Key ZBLJUKXHJXKSQW-BHWXLCPMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O3
Molecular Weight 454.70 g/mol
Exact Mass 454.34469533 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.30
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,13S,15R,16R)-7,7,13,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-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 + 0.9923 99.23%
Caco-2 - 0.5805 58.05%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8115 81.15%
OATP2B1 inhibitior - 0.5754 57.54%
OATP1B1 inhibitior + 0.8076 80.76%
OATP1B3 inhibitior + 0.8918 89.18%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8376 83.76%
P-glycoprotein inhibitior + 0.5816 58.16%
P-glycoprotein substrate - 0.5963 59.63%
CYP3A4 substrate + 0.6695 66.95%
CYP2C9 substrate - 0.8173 81.73%
CYP2D6 substrate - 0.9053 90.53%
CYP3A4 inhibition - 0.8618 86.18%
CYP2C9 inhibition - 0.8053 80.53%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.8341 83.41%
CYP2C8 inhibition - 0.6287 62.87%
CYP inhibitory promiscuity - 0.8153 81.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9951 99.51%
Eye irritation - 0.9402 94.02%
Skin irritation + 0.6000 60.00%
Skin corrosion - 0.9481 94.81%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4554 45.54%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.5475 54.75%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9159 91.59%
Acute Oral Toxicity (c) III 0.6656 66.56%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.6183 61.83%
Glucocorticoid receptor binding + 0.7900 79.00%
Aromatase binding + 0.7793 77.93%
PPAR gamma + 0.7184 71.84%
Honey bee toxicity - 0.8239 82.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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 96.33% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.22% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.49% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.93% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.52% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.15% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.45% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.16% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.88% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.48% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.36% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.77% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.71% 96.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.85% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 82.49% 94.75%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.72% 95.69%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.74% 96.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.24% 97.50%

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.
Mangifera indica

Cross-Links

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PubChem 162939569
LOTUS LTS0166913
wikiData Q105370700