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[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

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 bf942032-ecc5-4abf-9640-5d49b631da9e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C
InChI InChI=1S/C32H54O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h21-22,24-27H,9-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1
InChI Key RRIPWSLJXZPRIU-OSWLCJEWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O2
Molecular Weight 470.80 g/mol
Exact Mass 470.412380961 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.80
Atomic LogP (AlogP) 8.82
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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4575-74-0
9,19-Cyclolanostan-3-ol, acetate, (3beta)-

2D Structure

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2D Structure of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 - 0.6132 61.32%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6678 66.78%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9023 90.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7693 76.93%
P-glycoprotein inhibitior + 0.5727 57.27%
P-glycoprotein substrate - 0.6019 60.19%
CYP3A4 substrate + 0.6736 67.36%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8437 84.37%
CYP3A4 inhibition - 0.9145 91.45%
CYP2C9 inhibition - 0.7615 76.15%
CYP2C19 inhibition - 0.5588 55.88%
CYP2D6 inhibition - 0.9554 95.54%
CYP1A2 inhibition - 0.8841 88.41%
CYP2C8 inhibition - 0.6415 64.15%
CYP inhibitory promiscuity - 0.8809 88.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9724 97.24%
Eye irritation - 0.8698 86.98%
Skin irritation - 0.5445 54.45%
Skin corrosion - 0.9658 96.58%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7085 70.85%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7017 70.17%
skin sensitisation + 0.5190 51.90%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6961 69.61%
Acute Oral Toxicity (c) III 0.7949 79.49%
Estrogen receptor binding + 0.8327 83.27%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.5681 56.81%
Glucocorticoid receptor binding + 0.7462 74.62%
Aromatase binding + 0.7393 73.93%
PPAR gamma + 0.6449 64.49%
Honey bee toxicity - 0.7702 77.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6555 65.55%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.79% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.64% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.87% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.02% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 88.34% 91.19%
CHEMBL3837 P07711 Cathepsin L 88.20% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.17% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.21% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.20% 98.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.85% 85.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.22% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.44% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.44% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.77% 100.00%
CHEMBL236 P41143 Delta opioid receptor 83.97% 99.35%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.11% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.96% 97.29%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.41% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.70% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.69% 99.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.22% 95.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.11% 94.78%
CHEMBL2996 Q05655 Protein kinase C delta 81.01% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.93% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.66% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%

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.
Dracaena cinnabari

Cross-Links

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PubChem 14060398
LOTUS LTS0180699
wikiData Q105244101