(7-Ethenyl-7,10-dihydroxy-1,4a-dimethyl-8-methylidene-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl)methyl acetate

Details

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Internal ID 739a223f-d2da-4bad-b267-349324909cb3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (7-ethenyl-7,10-dihydroxy-1,4a-dimethyl-8-methylidene-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl)methyl acetate
SMILES (Canonical) CC(=O)OCC1(CCCC2(C1C(CC3C2CCC(C3=C)(C=C)O)O)C)C
SMILES (Isomeric) CC(=O)OCC1(CCCC2(C1C(CC3C2CCC(C3=C)(C=C)O)O)C)C
InChI InChI=1S/C22H34O4/c1-6-22(25)11-8-17-16(14(22)2)12-18(24)19-20(4,13-26-15(3)23)9-7-10-21(17,19)5/h6,16-19,24-25H,1-2,7-13H2,3-5H3
InChI Key SYMWDCRVSWITBY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O4
Molecular Weight 362.50 g/mol
Exact Mass 362.24570956 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7-Ethenyl-7,10-dihydroxy-1,4a-dimethyl-8-methylidene-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl)methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8504 85.04%
OATP2B1 inhibitior - 0.8672 86.72%
OATP1B1 inhibitior + 0.8184 81.84%
OATP1B3 inhibitior + 0.8846 88.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6411 64.11%
BSEP inhibitior + 0.8293 82.93%
P-glycoprotein inhibitior - 0.7865 78.65%
P-glycoprotein substrate - 0.7193 71.93%
CYP3A4 substrate + 0.6802 68.02%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.6457 64.57%
CYP2C9 inhibition - 0.8586 85.86%
CYP2C19 inhibition - 0.8824 88.24%
CYP2D6 inhibition - 0.9362 93.62%
CYP1A2 inhibition - 0.8460 84.60%
CYP2C8 inhibition + 0.5056 50.56%
CYP inhibitory promiscuity - 0.8599 85.99%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6920 69.20%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9712 97.12%
Skin irritation + 0.5321 53.21%
Skin corrosion - 0.9727 97.27%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5340 53.40%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5459 54.59%
skin sensitisation - 0.7938 79.38%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8214 82.14%
Acute Oral Toxicity (c) III 0.7420 74.20%
Estrogen receptor binding + 0.7971 79.71%
Androgen receptor binding + 0.6716 67.16%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8715 87.15%
Aromatase binding + 0.6474 64.74%
PPAR gamma - 0.5612 56.12%
Honey bee toxicity - 0.6908 69.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9973 99.73%

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 97.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.16% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.45% 95.50%
CHEMBL2581 P07339 Cathepsin D 89.24% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.79% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.73% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.31% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.24% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.76% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.77% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.91% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 82.11% 95.93%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.68% 86.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.40% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.31% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.13% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.95% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.53% 97.05%
CHEMBL5028 O14672 ADAM10 80.02% 97.50%

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.
Myrospermum frutescens

Cross-Links

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PubChem 73821804
LOTUS LTS0109205
wikiData Q105263660