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[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-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 3bc5b917-9936-4abf-aa2c-908f9a0c7706
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-22,24-27H,8-19H2,1-7H3/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1
InChI Key ISALEXQURCJBTI-ZAMQWAALSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.40
Atomic LogP (AlogP) 8.43
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-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 - 0.5835 58.35%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6678 66.78%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8945 89.45%
OATP1B3 inhibitior + 0.9023 90.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8325 83.25%
P-glycoprotein inhibitior + 0.5855 58.55%
P-glycoprotein substrate - 0.5148 51.48%
CYP3A4 substrate + 0.6937 69.37%
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 - 0.6215 62.15%
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 - 0.8731 87.31%
Skin irritation - 0.5445 54.45%
Skin corrosion - 0.9658 96.58%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3697 36.97%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6455 64.55%
skin sensitisation + 0.5190 51.90%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7756 77.56%
Acute Oral Toxicity (c) III 0.7949 79.49%
Estrogen receptor binding + 0.8133 81.33%
Androgen receptor binding + 0.7581 75.81%
Thyroid receptor binding + 0.5391 53.91%
Glucocorticoid receptor binding + 0.7097 70.97%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.5851 58.51%
Honey bee toxicity - 0.7692 76.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5955 59.55%
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 96.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.64% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.67% 97.25%
CHEMBL3837 P07711 Cathepsin L 93.96% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.73% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.88% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 88.82% 97.79%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.55% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.40% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.07% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.73% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.45% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.05% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.84% 93.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.72% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.47% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.18% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.40% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.10% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.70% 98.75%
CHEMBL237 P41145 Kappa opioid receptor 81.94% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.83% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.71% 97.86%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.31% 85.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.12% 96.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.10% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.99% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.81% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.48% 89.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.23% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 80.15% 90.17%

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 14312806
LOTUS LTS0166381
wikiData Q105119357