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[(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-diacetyloxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-triacetyloxy-5-ethyl-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 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 54334af0-f4f4-4e7f-b6f0-040baa7951dc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-diacetyloxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-triacetyloxy-5-ethyl-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CCC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC(=O)C)OC(=O)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C)(C)OC(=O)C
SMILES (Isomeric) CC[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)OC(=O)C)OC(=O)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C)(C)OC(=O)C
InChI InChI=1S/C41H60O13/c1-13-28(37(8,9)52-25(5)45)18-36(51-24(4)44)40(12,53-26(6)46)35-15-17-41(54-27(7)47)30-19-32(48)31-20-33(49-22(2)42)34(50-23(3)43)21-38(31,10)29(30)14-16-39(35,41)11/h19,28-29,31,33-36H,13-18,20-21H2,1-12H3/t28-,29+,31+,33-,34+,35+,36-,38-,39-,40-,41-/m1/s1
InChI Key HUVOIPUVNSWAFH-IUENTZEPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O13
Molecular Weight 760.90 g/mol
Exact Mass 760.40339196 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-diacetyloxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-triacetyloxy-5-ethyl-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 - 0.8305 83.05%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7835 78.35%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8262 82.62%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior + 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9927 99.27%
P-glycoprotein inhibitior + 0.8225 82.25%
P-glycoprotein substrate + 0.6902 69.02%
CYP3A4 substrate + 0.7174 71.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9075 90.75%
CYP3A4 inhibition - 0.6794 67.94%
CYP2C9 inhibition - 0.8261 82.61%
CYP2C19 inhibition - 0.7486 74.86%
CYP2D6 inhibition - 0.9174 91.74%
CYP1A2 inhibition - 0.9551 95.51%
CYP2C8 inhibition + 0.7100 71.00%
CYP inhibitory promiscuity - 0.6842 68.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6096 60.96%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9044 90.44%
Skin irritation + 0.5397 53.97%
Skin corrosion - 0.9670 96.70%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6478 64.78%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5575 55.75%
skin sensitisation - 0.7240 72.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7593 75.93%
Acute Oral Toxicity (c) IV 0.5265 52.65%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.7645 76.45%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.8060 80.60%
Aromatase binding + 0.7370 73.70%
PPAR gamma + 0.7537 75.37%
Honey bee toxicity - 0.6520 65.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.73% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.66% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.00% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.42% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.00% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.79% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.39% 95.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.54% 97.28%
CHEMBL226 P30542 Adenosine A1 receptor 87.13% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.61% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.67% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.91% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.67% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.59% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.61% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.13% 93.56%

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.
Tinospora cordifolia

Cross-Links

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PubChem 162885807
LOTUS LTS0128907
wikiData Q105034073