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

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 7daa7ef5-facb-4c9d-9f90-46cd81216342
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-2-one
SMILES (Canonical) CC(CCCC(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric) C[C@H](CCCC(=O)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)O)C)C
InChI InChI=1S/C29H48O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h19,21-24,31H,7-18H2,1-6H3/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
InChI Key XFJFYLMAPYDWJR-LFUUKBCJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.18
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.5146 51.46%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8961 89.61%
OATP1B3 inhibitior + 0.9612 96.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.7761 77.61%
P-glycoprotein inhibitior - 0.6894 68.94%
P-glycoprotein substrate - 0.6467 64.67%
CYP3A4 substrate + 0.6448 64.48%
CYP2C9 substrate - 0.8312 83.12%
CYP2D6 substrate - 0.7390 73.90%
CYP3A4 inhibition - 0.8635 86.35%
CYP2C9 inhibition - 0.6136 61.36%
CYP2C19 inhibition - 0.8031 80.31%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.6827 68.27%
CYP2C8 inhibition - 0.8039 80.39%
CYP inhibitory promiscuity - 0.8913 89.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6816 68.16%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9122 91.22%
Skin irritation + 0.5652 56.52%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.8237 82.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6997 69.97%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6541 65.41%
skin sensitisation - 0.5455 54.55%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7822 78.22%
Acute Oral Toxicity (c) III 0.7044 70.44%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding + 0.6779 67.79%
Glucocorticoid receptor binding + 0.8445 84.45%
Aromatase binding + 0.7728 77.28%
PPAR gamma + 0.5554 55.54%
Honey bee toxicity - 0.7878 78.78%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9671 96.71%

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 97.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.23% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.34% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.77% 93.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.03% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 84.85% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.32% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.93% 90.71%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.98% 95.58%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.97% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.84% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.72% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.67% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.65% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.59% 94.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.54% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.28% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.53% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.47% 85.31%
CHEMBL236 P41143 Delta opioid receptor 81.26% 99.35%
CHEMBL3837 P07711 Cathepsin L 80.71% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%

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.
Ficus microcarpa

Cross-Links

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PubChem 101718404
LOTUS LTS0215422
wikiData Q105327052