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[(1S,2R,6S,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-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 610d6a1f-d301-4d0b-9153-ba01c25def1d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1S,2R,6S,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40O9/c1-15(31)37-21-7-6-20(32)27(5)16-8-9-25(3)28(35,17(16)12-22-30(21,27)39-22)10-11-29(25,36)18-13-24(2)23(33)38-19(18)14-26(24,4)34/h6-7,16-19,21-22,34-36H,8-14H2,1-5H3/t16-,17+,18+,19+,21-,22+,24-,25-,26+,27-,28+,29-,30+/m0/s1
InChI Key KVNUOPRHKWAZTA-YQJWQQLSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O9
Molecular Weight 544.60 g/mol
Exact Mass 544.26723285 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,6S,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-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 + 0.8952 89.52%
Caco-2 - 0.7925 79.25%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.8750 87.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior + 0.8436 84.36%
P-glycoprotein inhibitior + 0.6708 67.08%
P-glycoprotein substrate - 0.5230 52.30%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9008 90.08%
CYP3A4 inhibition - 0.6470 64.70%
CYP2C9 inhibition - 0.8546 85.46%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition - 0.9503 95.03%
CYP1A2 inhibition - 0.8433 84.33%
CYP2C8 inhibition + 0.6097 60.97%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6296 62.96%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9322 93.22%
Skin irritation - 0.5776 57.76%
Skin corrosion - 0.9075 90.75%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7367 73.67%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8788 87.88%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7925 79.25%
Acute Oral Toxicity (c) I 0.5320 53.20%
Estrogen receptor binding + 0.8089 80.89%
Androgen receptor binding + 0.7734 77.34%
Thyroid receptor binding + 0.5459 54.59%
Glucocorticoid receptor binding + 0.7566 75.66%
Aromatase binding + 0.7151 71.51%
PPAR gamma + 0.6249 62.49%
Honey bee toxicity - 0.7319 73.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9739 97.39%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.09% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.75% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.25% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.89% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.28% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.73% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.44% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.09% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.94% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.58% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.42% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.42% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.63% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.50% 93.04%
CHEMBL259 P32245 Melanocortin receptor 4 84.11% 95.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.49% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.82% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.40% 94.08%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.25% 91.03%

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.
Deprea orinocensis

Cross-Links

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PubChem 102469053
LOTUS LTS0200587
wikiData Q105146631