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[(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-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 d2e28fa0-642a-4d60-967c-b769a7c8a0b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
SMILES (Canonical) CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)OCC5(CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)O)C
SMILES (Isomeric) CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)O)C
InChI InChI=1S/C42H66O5/c1-26(43)47-34-15-18-39(7)31(37(34,4)5)14-19-40-21-27(9-11-32(39)40)29(23-40)35(44)46-25-42(45)24-41-20-13-30-36(2,3)16-8-17-38(30,6)33(41)12-10-28(42)22-41/h27-34,45H,8-25H2,1-7H3/t27-,28-,29-,30-,31-,32+,33+,34-,38-,39-,40+,41+,42+/m1/s1
InChI Key DFIWBJWAOZVFBV-NSLOGJIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O5
Molecular Weight 651.00 g/mol
Exact Mass 650.49102520 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 11.00
Atomic LogP (AlogP) 9.28
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9844 98.44%
Caco-2 - 0.8028 80.28%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8785 87.85%
OATP2B1 inhibitior - 0.5669 56.69%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6364 63.64%
BSEP inhibitior + 0.9027 90.27%
P-glycoprotein inhibitior + 0.7307 73.07%
P-glycoprotein substrate - 0.5860 58.60%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate + 0.5528 55.28%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.8174 81.74%
CYP2C9 inhibition - 0.7437 74.37%
CYP2C19 inhibition - 0.8608 86.08%
CYP2D6 inhibition - 0.9696 96.96%
CYP1A2 inhibition - 0.8954 89.54%
CYP2C8 inhibition + 0.6679 66.79%
CYP inhibitory promiscuity - 0.9491 94.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7267 72.67%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5354 53.54%
Skin corrosion - 0.9600 96.00%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7461 74.61%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8916 89.16%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6559 65.59%
Acute Oral Toxicity (c) III 0.6103 61.03%
Estrogen receptor binding + 0.7774 77.74%
Androgen receptor binding + 0.7106 71.06%
Thyroid receptor binding - 0.5273 52.73%
Glucocorticoid receptor binding + 0.6605 66.05%
Aromatase binding + 0.6231 62.31%
PPAR gamma + 0.6480 64.80%
Honey bee toxicity - 0.6965 69.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6045 60.45%
Fish aquatic toxicity + 0.9898 98.98%

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 98.01% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.07% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.96% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.92% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.79% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.85% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.32% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.43% 91.19%
CHEMBL237 P41145 Kappa opioid receptor 85.33% 98.10%
CHEMBL2581 P07339 Cathepsin D 84.95% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.77% 96.77%
CHEMBL5028 O14672 ADAM10 84.48% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.24% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.13% 95.89%
CHEMBL268 P43235 Cathepsin K 83.98% 96.85%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.96% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.95% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.60% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.85% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.29% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.13% 94.75%

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.
Fritillaria ebeiensis

Cross-Links

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PubChem 101682666
LOTUS LTS0239418
wikiData Q104977898