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

Details

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Internal ID 7eaf2d6e-56eb-4303-8173-c4b211145ff5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
IUPAC Name (7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl)methyl acetate
SMILES (Canonical) CC1=C(CCC2C1CC(C3C2(CCCC3(C)COC(=O)C)C)O)C=C
SMILES (Isomeric) CC1=C(CCC2C1CC(C3C2(CCCC3(C)COC(=O)C)C)O)C=C
InChI InChI=1S/C22H34O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-20,24H,1,7-13H2,2-5H3
InChI Key SVXPDLNSXIXYEA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O3
Molecular Weight 346.50 g/mol
Exact Mass 346.25079494 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7-Ethenyl-10-hydroxy-1,4a,8-trimethyl-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 + 0.9940 99.40%
Caco-2 + 0.6986 69.86%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7943 79.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8126 81.26%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8164 81.64%
P-glycoprotein inhibitior - 0.6892 68.92%
P-glycoprotein substrate - 0.7876 78.76%
CYP3A4 substrate + 0.6730 67.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.6576 65.76%
CYP2C9 inhibition - 0.7787 77.87%
CYP2C19 inhibition - 0.7407 74.07%
CYP2D6 inhibition - 0.9218 92.18%
CYP1A2 inhibition - 0.8104 81.04%
CYP2C8 inhibition - 0.5732 57.32%
CYP inhibitory promiscuity - 0.8543 85.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9383 93.83%
Skin irritation + 0.5503 55.03%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4243 42.43%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5815 58.15%
skin sensitisation - 0.7024 70.24%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8681 86.81%
Acute Oral Toxicity (c) III 0.8661 86.61%
Estrogen receptor binding + 0.8742 87.42%
Androgen receptor binding + 0.6386 63.86%
Thyroid receptor binding + 0.5401 54.01%
Glucocorticoid receptor binding + 0.8768 87.68%
Aromatase binding + 0.6175 61.75%
PPAR gamma + 0.6463 64.63%
Honey bee toxicity - 0.6723 67.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9959 99.59%

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
CHEMBL240 Q12809 HERG 97.92% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.87% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.34% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.13% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.95% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.17% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 88.43% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.50% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.39% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.71% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.70% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.47% 95.58%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.06% 91.24%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.46% 91.07%

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 73821802
LOTUS LTS0270008
wikiData Q105262514