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(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-2'-one

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 67302f7e-25b1-42b6-9c81-1b1856bf653c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-2'-one
SMILES (Canonical) CC1CC2(C(C1O)C(C3(CCC4C(C4(C)C)C=C(C2=O)C)CO3)O)O
SMILES (Isomeric) C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]([C@@]3(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)CO3)O)O
InChI InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1
InChI Key VEFQDSXSELSHMX-ZSZNEMJYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O5
Molecular Weight 350.40 g/mol
Exact Mass 350.20932405 g/mol
Topological Polar Surface Area (TPSA) 90.30 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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28649-60-7
HY-N0425
MFCD22124995
AC-35134
CS-0008949

2D Structure

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2D Structure of (1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-2'-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9751 97.51%
Caco-2 - 0.5146 51.46%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6319 63.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9008 90.08%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5232 52.32%
BSEP inhibitior - 0.8608 86.08%
P-glycoprotein inhibitior - 0.8212 82.12%
P-glycoprotein substrate - 0.7441 74.41%
CYP3A4 substrate + 0.6834 68.34%
CYP2C9 substrate - 0.7867 78.67%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8633 86.33%
CYP2C9 inhibition - 0.6406 64.06%
CYP2C19 inhibition - 0.7873 78.73%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.6410 64.10%
CYP2C8 inhibition - 0.7754 77.54%
CYP inhibitory promiscuity - 0.9341 93.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6112 61.12%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9517 95.17%
Skin irritation - 0.5539 55.39%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6853 68.53%
Human Ether-a-go-go-Related Gene inhibition - 0.7218 72.18%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5036 50.36%
skin sensitisation - 0.7992 79.92%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5710 57.10%
Acute Oral Toxicity (c) III 0.5062 50.62%
Estrogen receptor binding + 0.8072 80.72%
Androgen receptor binding + 0.6105 61.05%
Thyroid receptor binding + 0.7411 74.11%
Glucocorticoid receptor binding + 0.7195 71.95%
Aromatase binding + 0.5366 53.66%
PPAR gamma - 0.5842 58.42%
Honey bee toxicity - 0.7840 78.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9119 91.19%

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
CHEMBL1994 P08235 Mineralocorticoid receptor 93.72% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.69% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.34% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.54% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.36% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.26% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.82% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.00% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.50% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.90% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.87% 97.14%
CHEMBL1871 P10275 Androgen Receptor 84.73% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.22% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.87% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 82.83% 83.82%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.15% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.97% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.47% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.33% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.10% 94.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.88% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.62% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.44% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.30% 93.03%

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.
Euphorbia lathyris

Cross-Links

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PubChem 15225985
NPASS NPC306310