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[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-[(2S)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-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 87fce5e8-6801-48ff-aaef-eb09aeb1cd82
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-[(2S)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILES (Canonical) CC(C=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](C=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C
InChI InChI=1S/C32H52O3/c1-20(19-33)22-11-14-29(5)17-18-31(7)23(27(22)29)9-10-25-30(6)15-13-26(35-21(2)34)28(3,4)24(30)12-16-32(25,31)8/h19-20,22-27H,9-18H2,1-8H3/t20-,22+,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1
InChI Key UBKAWVIUQSENAF-MJFGSOPHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 9.20
Atomic LogP (AlogP) 7.85
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-[(2S)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-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 + 0.9957 99.57%
Caco-2 - 0.6849 68.49%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8296 82.96%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8700 87.00%
OATP1B3 inhibitior + 0.9811 98.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7419 74.19%
P-glycoprotein inhibitior + 0.6276 62.76%
P-glycoprotein substrate - 0.7511 75.11%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.8923 89.23%
CYP2C9 inhibition - 0.7670 76.70%
CYP2C19 inhibition - 0.6994 69.94%
CYP2D6 inhibition - 0.9714 97.14%
CYP1A2 inhibition - 0.9608 96.08%
CYP2C8 inhibition - 0.5675 56.75%
CYP inhibitory promiscuity - 0.9547 95.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5755 57.55%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.9358 93.58%
Skin irritation + 0.5174 51.74%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6430 64.30%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8641 86.41%
skin sensitisation - 0.6163 61.63%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5638 56.38%
Acute Oral Toxicity (c) III 0.7321 73.21%
Estrogen receptor binding + 0.7689 76.89%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.5433 54.33%
Glucocorticoid receptor binding + 0.6952 69.52%
Aromatase binding + 0.7233 72.33%
PPAR gamma + 0.6739 67.39%
Honey bee toxicity - 0.5549 55.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.36% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.72% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 90.18% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.95% 82.69%
CHEMBL2581 P07339 Cathepsin D 88.66% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.17% 95.58%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.71% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.13% 89.50%
CHEMBL237 P41145 Kappa opioid receptor 85.94% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.73% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.61% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.39% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.05% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.33% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.33% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.93% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.90% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.56% 93.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.50% 99.00%
CHEMBL268 P43235 Cathepsin K 81.68% 96.85%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.63% 95.36%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.49% 99.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.71% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.15% 96.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.03% 82.50%

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 162950691
LOTUS LTS0103953
wikiData Q105269422