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[(2S,3S,6R)-3-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptyl] 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 7bd616b3-4e26-449b-a16a-9e2b3d688f68
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3S,6R)-3-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptyl] acetate
SMILES (Canonical) CC(CCC(C(C)(COC(=O)C)O)OC(=O)C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
SMILES (Isomeric) C[C@H](CC[C@@H]([C@](C)(COC(=O)C)O)OC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
InChI InChI=1S/C36H56O7/c1-22(11-14-31(43-25(4)39)36(10,40)21-41-23(2)37)26-15-19-35(9)28-12-13-29-32(5,6)30(42-24(3)38)17-18-33(29,7)27(28)16-20-34(26,35)8/h12,16,22,26,29-31,40H,11,13-15,17-21H2,1-10H3/t22-,26-,29+,30+,31+,33-,34-,35+,36+/m1/s1
InChI Key RMMGFHLTEHSSDK-LBLQVSIUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H56O7
Molecular Weight 600.80 g/mol
Exact Mass 600.40260412 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 6.80
Atomic LogP (AlogP) 7.11
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,6R)-3-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 - 0.7611 76.11%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.9109 91.09%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.8957 89.57%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5173 51.73%
BSEP inhibitior + 0.9434 94.34%
P-glycoprotein inhibitior + 0.8322 83.22%
P-glycoprotein substrate + 0.5639 56.39%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.8737 87.37%
CYP2C9 inhibition - 0.7725 77.25%
CYP2C19 inhibition - 0.8854 88.54%
CYP2D6 inhibition - 0.9552 95.52%
CYP1A2 inhibition - 0.8996 89.96%
CYP2C8 inhibition + 0.6503 65.03%
CYP inhibitory promiscuity - 0.9054 90.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6543 65.43%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9237 92.37%
Skin irritation + 0.6941 69.41%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis - 0.6844 68.44%
Human Ether-a-go-go-Related Gene inhibition + 0.6436 64.36%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6069 60.69%
skin sensitisation - 0.9051 90.51%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6225 62.25%
Acute Oral Toxicity (c) III 0.5831 58.31%
Estrogen receptor binding + 0.7083 70.83%
Androgen receptor binding + 0.7352 73.52%
Thyroid receptor binding + 0.5669 56.69%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.6996 69.96%
PPAR gamma + 0.6801 68.01%
Honey bee toxicity - 0.6873 68.73%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9962 99.62%

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 99.43% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.37% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 92.27% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.19% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 86.61% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.82% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.19% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.70% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.71% 100.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.57% 94.97%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.56% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.50% 95.89%
CHEMBL5028 O14672 ADAM10 82.28% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.93% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.34% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.18% 97.29%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.99% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.87% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.16% 94.23%

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.
There are no matching plants.

Cross-Links

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PubChem 162977563
LOTUS LTS0001512
wikiData Q105240871