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[(3S,4aR,6aS,6aR,6bR,8aS,12R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-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 5e70c4fa-5f50-48f1-912d-679b77b67d79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,6aS,6aR,6bR,8aS,12R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(3)34(2)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36-,37-,38+,39-,41-,43-,44+,45+,46+/m0/s1
InChI Key ZNBIMXGLUGYXKX-ZUGQJURKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H80O3
Molecular Weight 681.10 g/mol
Exact Mass 680.61074641 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 15.40
Atomic LogP (AlogP) 13.03
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4aR,6aS,6aR,6bR,8aS,12R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-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 + 0.9962 99.62%
Caco-2 - 0.8198 81.98%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8247 82.47%
OATP2B1 inhibitior - 0.5608 56.08%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7990 79.90%
P-glycoprotein inhibitior + 0.6914 69.14%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.5243 52.43%
CYP2C9 inhibition - 0.5618 56.18%
CYP2C19 inhibition - 0.6460 64.60%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.7839 78.39%
CYP2C8 inhibition + 0.7054 70.54%
CYP inhibitory promiscuity - 0.6292 62.92%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5984 59.84%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8874 88.74%
Skin irritation - 0.6496 64.96%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3751 37.51%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8216 82.16%
skin sensitisation - 0.7046 70.46%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8183 81.83%
Acute Oral Toxicity (c) III 0.7827 78.27%
Estrogen receptor binding + 0.6926 69.26%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding - 0.5658 56.58%
Glucocorticoid receptor binding - 0.4765 47.65%
Aromatase binding + 0.6189 61.89%
PPAR gamma + 0.6303 63.03%
Honey bee toxicity - 0.7955 79.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7197 71.97%
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 98.14% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 96.43% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 96.28% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.17% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.00% 92.86%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.67% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.02% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 91.85% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.52% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.87% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.25% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.81% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.33% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.69% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.64% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.28% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.20% 91.19%
CHEMBL233 P35372 Mu opioid receptor 84.16% 97.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.89% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.49% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.46% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.45% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 81.49% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.24% 94.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.88% 96.25%
CHEMBL5028 O14672 ADAM10 80.58% 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.
Saussurea ussuriensis

Cross-Links

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PubChem 163000055
LOTUS LTS0102280
wikiData Q105379922