(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl) acetate

Details

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Internal ID 0612f9c6-35fa-40d8-9b41-a99b8db56ed0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl) acetate
SMILES (Canonical) CC(=O)OC1CC2(C(CCC(O2)(C)C=C)C3(C1C(CCC3)(C)C)C)C
SMILES (Isomeric) CC(=O)OC1CC2(C(CCC(O2)(C)C=C)C3(C1C(CCC3)(C)C)C)C
InChI InChI=1S/C22H36O3/c1-8-20(5)13-10-17-21(6)12-9-11-19(3,4)18(21)16(24-15(2)23)14-22(17,7)25-20/h8,16-18H,1,9-14H2,2-7H3
InChI Key BUUWAVBPGOHICZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H36O3
Molecular Weight 348.50 g/mol
Exact Mass 348.26644501 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-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 + 0.9901 99.01%
Caco-2 + 0.6851 68.51%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4626 46.26%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8865 88.65%
OATP1B3 inhibitior + 0.9094 90.94%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5381 53.81%
P-glycoprotein inhibitior - 0.5752 57.52%
P-glycoprotein substrate - 0.8880 88.80%
CYP3A4 substrate + 0.6838 68.38%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8582 85.82%
CYP3A4 inhibition - 0.7698 76.98%
CYP2C9 inhibition - 0.7360 73.60%
CYP2C19 inhibition + 0.6167 61.67%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.6919 69.19%
CYP2C8 inhibition - 0.6164 61.64%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6143 61.43%
Eye corrosion - 0.9603 96.03%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.6166 61.66%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6884 68.84%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.5421 54.21%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.7190 71.90%
Acute Oral Toxicity (c) III 0.7584 75.84%
Estrogen receptor binding + 0.7965 79.65%
Androgen receptor binding + 0.5717 57.17%
Thyroid receptor binding + 0.6462 64.62%
Glucocorticoid receptor binding + 0.8305 83.05%
Aromatase binding + 0.6157 61.57%
PPAR gamma + 0.5486 54.86%
Honey bee toxicity - 0.6640 66.40%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9863 98.63%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 91.36% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.62% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.75% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.67% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.01% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.27% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.41% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.96% 94.08%
CHEMBL259 P32245 Melanocortin receptor 4 81.51% 95.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.34% 91.07%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 81.19% 100.00%
CHEMBL5028 O14672 ADAM10 80.73% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 80.55% 91.49%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.41% 93.04%

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.
Fleischmannia microstemon
Stemodia foliosa

Cross-Links

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PubChem 14109873
LOTUS LTS0232521
wikiData Q103817036