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[2-acetyloxy-17-[3-acetyloxy-4-(2,4-dimethyl-5-oxooxolan-3-yl)-2-hydroxybutan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-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 a1a47424-2a5f-4505-9720-ee6b7848e4e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2-acetyloxy-17-[3-acetyloxy-4-(2,4-dimethyl-5-oxooxolan-3-yl)-2-hydroxybutan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)OC(=O)C)OC(=O)C)C)C)O)O)OC(=O)C
SMILES (Isomeric) CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)OC(=O)C)OC(=O)C)C)C)O)O)OC(=O)C
InChI InChI=1S/C35H50O11/c1-17-22(18(2)43-31(17)40)13-30(46-21(5)38)34(8,41)29-10-12-35(42)24-14-26(39)25-15-27(44-19(3)36)28(45-20(4)37)16-32(25,6)23(24)9-11-33(29,35)7/h14,17-18,22-23,25,27-30,41-42H,9-13,15-16H2,1-8H3
InChI Key KELLSCRUBKTFHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O11
Molecular Weight 646.80 g/mol
Exact Mass 646.33531241 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-acetyloxy-17-[3-acetyloxy-4-(2,4-dimethyl-5-oxooxolan-3-yl)-2-hydroxybutan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-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 + 0.9883 98.83%
Caco-2 - 0.8085 80.85%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8245 82.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.8487 84.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5303 53.03%
BSEP inhibitior + 0.9643 96.43%
P-glycoprotein inhibitior + 0.7823 78.23%
P-glycoprotein substrate + 0.6637 66.37%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9169 91.69%
CYP3A4 inhibition + 0.6521 65.21%
CYP2C9 inhibition - 0.7816 78.16%
CYP2C19 inhibition - 0.7982 79.82%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.7058 70.58%
CYP2C8 inhibition + 0.6725 67.25%
CYP inhibitory promiscuity - 0.8137 81.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5382 53.82%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9157 91.57%
Skin irritation + 0.7051 70.51%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4853 48.53%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.6166 61.66%
skin sensitisation - 0.8763 87.63%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6323 63.23%
Acute Oral Toxicity (c) IV 0.5147 51.47%
Estrogen receptor binding + 0.7163 71.63%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding - 0.5094 50.94%
Glucocorticoid receptor binding + 0.7733 77.33%
Aromatase binding + 0.7184 71.84%
PPAR gamma + 0.7399 73.99%
Honey bee toxicity - 0.6694 66.94%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9939 99.39%

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 99.16% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.81% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.48% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.64% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.53% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.44% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.39% 96.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.49% 97.28%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 91.09% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.98% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.31% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.29% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.80% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.24% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.41% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.18% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.64% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.92% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.67% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.91% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.86% 93.56%
CHEMBL5028 O14672 ADAM10 80.43% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.37% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.07% 92.50%

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.
Cyathula capitata

Cross-Links

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PubChem 72827622
LOTUS LTS0093175
wikiData Q105140022