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(3a,5a,8,8,11a,13a-Hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-2-yl) hexadecanoate

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 c74cfa51-9b68-4edd-96c2-40b158aba141
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-2-yl) hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1CC2C(C1C(C)C)(CCC3(C2(CC=C4C3CCC5C4(CCCC5(C)C)C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC1CC2C(C1C(C)C)(CCC3(C2(CC=C4C3CCC5C4(CCCC5(C)C)C)C)C)C
InChI InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-40(47)48-37-33-39-44(7,41(37)34(2)3)31-32-45(8)36-25-26-38-42(4,5)28-23-29-43(38,6)35(36)27-30-46(39,45)9/h27,34,36-39,41H,10-26,28-33H2,1-9H3
InChI Key WMPNLPCMQVREAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H80O2
Molecular Weight 665.10 g/mol
Exact Mass 664.61583179 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 17.10
Atomic LogP (AlogP) 14.06
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3a,5a,8,8,11a,13a-Hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-2-yl) hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7950 79.50%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9763 97.63%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.5538 55.38%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition + 0.7387 73.87%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.7127 71.27%
CYP inhibitory promiscuity - 0.5066 50.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4961 49.61%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8913 89.13%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7382 73.82%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6104 61.04%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8513 85.13%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7135 71.35%
Androgen receptor binding + 0.7249 72.49%
Thyroid receptor binding - 0.5128 51.28%
Glucocorticoid receptor binding + 0.6774 67.74%
Aromatase binding + 0.6191 61.91%
PPAR gamma + 0.6168 61.68%
Honey bee toxicity - 0.8675 86.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7873 78.73%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.08% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 98.45% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.94% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.98% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.97% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 93.90% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 92.96% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.69% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.09% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.85% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.17% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.87% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 88.69% 98.03%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.27% 90.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.76% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.52% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.46% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.58% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.03% 97.29%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.78% 94.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.77% 96.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.65% 94.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.49% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.40% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.68% 97.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.34% 85.94%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.82% 99.00%
CHEMBL5028 O14672 ADAM10 80.48% 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.
Goniophlebium mengtzeense

Cross-Links

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PubChem 162968037
LOTUS LTS0193197
wikiData Q105308753