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(6R)-2-methyl-6-[(1S,3S,6S,8R,11S,12S,14S,15R,16R,18R)-6,14,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-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 a1980ca1-6db3-40e3-99d1-840be882a956
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (6R)-2-methyl-6-[(1S,3S,6S,8R,11S,12S,14S,15R,16R,18R)-6,14,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)24(34)15-28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24-,25+,27+,28-,29+,30-/m1/s1
InChI Key RIEWRMPKFLKPDL-CMQNVICESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6R)-2-methyl-6-[(1S,3S,6S,8R,11S,12S,14S,15R,16R,18R)-6,14,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 - 0.5948 59.48%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7446 74.46%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8791 87.91%
OATP1B3 inhibitior + 0.9576 95.76%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8006 80.06%
P-glycoprotein inhibitior - 0.6195 61.95%
P-glycoprotein substrate - 0.6481 64.81%
CYP3A4 substrate + 0.6643 66.43%
CYP2C9 substrate - 0.8312 83.12%
CYP2D6 substrate - 0.7390 73.90%
CYP3A4 inhibition - 0.7662 76.62%
CYP2C9 inhibition - 0.7640 76.40%
CYP2C19 inhibition - 0.9006 90.06%
CYP2D6 inhibition - 0.9646 96.46%
CYP1A2 inhibition - 0.8044 80.44%
CYP2C8 inhibition - 0.7586 75.86%
CYP inhibitory promiscuity - 0.8957 89.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7411 74.11%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9109 91.09%
Skin irritation + 0.5821 58.21%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.8715 87.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4178 41.78%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8133 81.33%
skin sensitisation - 0.7095 70.95%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7854 78.54%
Acute Oral Toxicity (c) III 0.6476 64.76%
Estrogen receptor binding + 0.7034 70.34%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.6113 61.13%
Glucocorticoid receptor binding + 0.7453 74.53%
Aromatase binding + 0.6841 68.41%
PPAR gamma + 0.6139 61.39%
Honey bee toxicity - 0.7627 76.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9832 98.32%

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 99.24% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.31% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.82% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.24% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.61% 91.11%
CHEMBL3837 P07711 Cathepsin L 90.50% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.85% 96.95%
CHEMBL236 P41143 Delta opioid receptor 89.17% 99.35%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.07% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.92% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.79% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.30% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 85.80% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.27% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.79% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.93% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.52% 92.62%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.61% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.07% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.56% 95.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.17% 96.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.75% 96.47%
CHEMBL274 P51681 C-C chemokine receptor type 5 80.65% 98.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.49% 94.33%
CHEMBL237 P41145 Kappa opioid receptor 80.47% 98.10%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.33% 96.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.01% 93.00%

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.
Curculigo orchioides

Cross-Links

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PubChem 162960930
LOTUS LTS0160859
wikiData Q105236800