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(1R,1'S,2'S,3S,5'S,6S,7S,9'S,10S,11R,12'R)-2'-hydroxy-2',3,11',12-tetramethyl-6'-methylidenespiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-7',8-dione

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 28f5d0e8-6e01-4b41-acbb-c799d01a1c62
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (1R,1'S,2'S,3S,5'S,6S,7S,9'S,10S,11R,12'R)-2'-hydroxy-2',3,11',12-tetramethyl-6'-methylidenespiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-7',8-dione
SMILES (Canonical) CC1=CCC23C1C4C(CCC2(O3)C)C5(CC6CC57C(=C6C)C8C(CCC7(C)O)C(=C)C(=O)O8)C(=O)O4
SMILES (Isomeric) CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)[C@]5(C[C@H]6C[C@]57C(=C6C)[C@@H]8[C@@H](CC[C@]7(C)O)C(=C)C(=O)O8)C(=O)O4
InChI InChI=1S/C30H36O6/c1-14-6-11-30-20(14)23-19(8-10-27(30,5)36-30)28(25(32)35-23)12-17-13-29(28)21(15(17)2)22-18(7-9-26(29,4)33)16(3)24(31)34-22/h6,17-20,22-23,33H,3,7-13H2,1-2,4-5H3/t17-,18-,19+,20+,22-,23-,26-,27-,28+,29+,30+/m0/s1
InChI Key AJSGVZRKBLZUOW-WAWANKNUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O6
Molecular Weight 492.60 g/mol
Exact Mass 492.25118886 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 2.00
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,1'S,2'S,3S,5'S,6S,7S,9'S,10S,11R,12'R)-2'-hydroxy-2',3,11',12-tetramethyl-6'-methylidenespiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-7',8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9861 98.61%
Caco-2 - 0.6701 67.01%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7186 71.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior + 0.8929 89.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5842 58.42%
BSEP inhibitior + 0.6113 61.13%
P-glycoprotein inhibitior + 0.6248 62.48%
P-glycoprotein substrate + 0.5131 51.31%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.6081 60.81%
CYP2C9 inhibition - 0.7381 73.81%
CYP2C19 inhibition - 0.8460 84.60%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.5305 53.05%
CYP2C8 inhibition + 0.7854 78.54%
CYP inhibitory promiscuity - 0.9662 96.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5064 50.64%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9155 91.55%
Skin irritation + 0.5375 53.75%
Skin corrosion - 0.8783 87.83%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4444 44.44%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.7960 79.60%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5547 55.47%
Acute Oral Toxicity (c) III 0.3589 35.89%
Estrogen receptor binding + 0.8452 84.52%
Androgen receptor binding + 0.7736 77.36%
Thyroid receptor binding + 0.5290 52.90%
Glucocorticoid receptor binding + 0.8356 83.56%
Aromatase binding + 0.7876 78.76%
PPAR gamma + 0.7257 72.57%
Honey bee toxicity - 0.6274 62.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9932 99.32%

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 98.01% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.43% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 93.03% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.85% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.32% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.76% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.59% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.49% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.81% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.07% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.76% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.27% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.74% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.57% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.86% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.83% 94.00%
CHEMBL1871 P10275 Androgen Receptor 83.69% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.04% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.06% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.94% 95.71%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.32% 80.00%
CHEMBL2581 P07339 Cathepsin D 80.98% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.76% 93.00%

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.
Artemisia myriantha

Cross-Links

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PubChem 11016477
LOTUS LTS0095096
wikiData Q104913360