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(5a,5b,8,8,11a,13b-Hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-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 e7a71d07-c5ab-41d9-b806-a5228e4ca97b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name (5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl) hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C1(C)C)C)C)C(=C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C1(C)C)C)C)C(=C)C)C)C
InChI InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41(47)48-40-29-31-44(7)37(42(40,4)5)28-33-46(9)39(44)25-24-38-43(6)30-26-35(34(2)3)36(43)27-32-45(38,46)8/h35-40H,2,10-33H2,1,3-9H3
InChI Key HABFHSNAEWDJCC-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 17.80
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 (5a,5b,8,8,11a,13b-Hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-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 - 0.8140 81.40%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5185 51.85%
OATP2B1 inhibitior - 0.5639 56.39%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.8444 84.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8870 88.70%
P-glycoprotein inhibitior + 0.7121 71.21%
P-glycoprotein substrate - 0.6489 64.89%
CYP3A4 substrate + 0.7179 71.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7313 73.13%
CYP2C9 inhibition - 0.8721 87.21%
CYP2C19 inhibition + 0.7254 72.54%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.8829 88.29%
CYP2C8 inhibition + 0.5940 59.40%
CYP inhibitory promiscuity - 0.5394 53.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5214 52.14%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8756 87.56%
Skin irritation - 0.5488 54.88%
Skin corrosion - 0.9821 98.21%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3853 38.53%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation + 0.6140 61.40%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7915 79.15%
Acute Oral Toxicity (c) III 0.7662 76.62%
Estrogen receptor binding + 0.7130 71.30%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding - 0.5959 59.59%
Glucocorticoid receptor binding + 0.5482 54.82%
Aromatase binding + 0.6098 60.98%
PPAR gamma + 0.5993 59.93%
Honey bee toxicity - 0.7908 79.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7987 79.87%
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 98.31% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.39% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 95.48% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.76% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 94.62% 98.03%
CHEMBL2581 P07339 Cathepsin D 94.59% 98.95%
CHEMBL240 Q12809 HERG 94.08% 89.76%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.15% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 92.97% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.94% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.34% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.84% 97.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.94% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.52% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.01% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.89% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.68% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.69% 92.62%
CHEMBL233 P35372 Mu opioid receptor 86.15% 97.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.45% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.45% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 85.08% 92.98%
CHEMBL3524 P56524 Histone deacetylase 4 84.23% 92.97%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.30% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.78% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.56% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.37% 90.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.74% 89.05%
CHEMBL1871 P10275 Androgen Receptor 81.45% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.27% 96.61%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.04% 96.25%

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.
Brachylaena ramiflora

Cross-Links

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PubChem 75049124
LOTUS LTS0011574
wikiData Q105024765