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(2-Methoxy-4-methoxycarbonylphenyl) 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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 f5844818-378a-4c0f-a27d-72e2fd80745a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2-methoxy-4-methoxycarbonylphenyl) 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H56O6/c1-23(2)25-14-19-39(34(42)45-27-12-10-24(33(41)44-9)22-28(27)43-8)21-20-37(6)26(32(25)39)11-13-30-36(5)17-16-31(40)35(3,4)29(36)15-18-38(30,37)7/h10,12,22,25-26,29-32,40H,1,11,13-21H2,2-9H3
InChI Key VAOWMWFEZLPVAY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H56O6
Molecular Weight 620.90 g/mol
Exact Mass 620.40768950 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 9.90
Atomic LogP (AlogP) 8.41
H-Bond Acceptor 6
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 (2-Methoxy-4-methoxycarbonylphenyl) 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 - 0.7983 79.83%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8291 82.91%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior - 0.4520 45.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9622 96.22%
P-glycoprotein inhibitior + 0.7809 78.09%
P-glycoprotein substrate + 0.5713 57.13%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate - 0.6298 62.98%
CYP2D6 substrate - 0.7786 77.86%
CYP3A4 inhibition - 0.5908 59.08%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.6154 61.54%
CYP2D6 inhibition - 0.9180 91.80%
CYP1A2 inhibition + 0.7160 71.60%
CYP2C8 inhibition + 0.8480 84.80%
CYP inhibitory promiscuity - 0.8856 88.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6479 64.79%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.5539 55.39%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7398 73.98%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8088 80.88%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8945 89.45%
Acute Oral Toxicity (c) III 0.4185 41.85%
Estrogen receptor binding + 0.7654 76.54%
Androgen receptor binding + 0.7883 78.83%
Thyroid receptor binding + 0.5492 54.92%
Glucocorticoid receptor binding + 0.7779 77.79%
Aromatase binding + 0.7356 73.56%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.6395 63.95%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5366 53.66%
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
CHEMBL241 Q14432 Phosphodiesterase 3A 96.19% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.75% 95.89%
CHEMBL2535 P11166 Glucose transporter 91.26% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.69% 86.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.44% 85.49%
CHEMBL2581 P07339 Cathepsin D 88.23% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.16% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 85.79% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.97% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.88% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.33% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.16% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.15% 96.95%
CHEMBL5028 O14672 ADAM10 84.07% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.77% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.38% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.99% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.73% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.22% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.19% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.71% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 80.66% 92.97%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.48% 85.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.36% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.24% 94.45%

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.
Ocimum basilicum

Cross-Links

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PubChem 73299294
LOTUS LTS0076807
wikiData Q105136580