13-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one

Details

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Internal ID 46662a49-f316-4f25-8ebd-b45afc204991
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one
SMILES (Canonical) CC1(CCC(=O)C2(C1CCC34C2CCC(C3)(C=C4)CO)C)C
SMILES (Isomeric) CC1(CCC(=O)C2(C1CCC34C2CCC(C3)(C=C4)CO)C)C
InChI InChI=1S/C20H30O2/c1-17(2)7-6-16(22)18(3)14(17)5-9-20-11-10-19(12-20,13-21)8-4-15(18)20/h10-11,14-15,21H,4-9,12-13H2,1-3H3
InChI Key LEHGCRRJAVFPSZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.7310 73.10%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7178 71.78%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6658 66.58%
BSEP inhibitior + 0.7130 71.30%
P-glycoprotein inhibitior - 0.8269 82.69%
P-glycoprotein substrate - 0.8569 85.69%
CYP3A4 substrate + 0.5762 57.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition - 0.8850 88.50%
CYP2C9 inhibition - 0.6728 67.28%
CYP2C19 inhibition - 0.7840 78.40%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.7076 70.76%
CYP2C8 inhibition - 0.7474 74.74%
CYP inhibitory promiscuity - 0.8282 82.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6668 66.68%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9314 93.14%
Skin irritation - 0.6290 62.90%
Skin corrosion - 0.9681 96.81%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6279 62.79%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6490 64.90%
skin sensitisation - 0.6640 66.40%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4827 48.27%
Acute Oral Toxicity (c) III 0.7698 76.98%
Estrogen receptor binding + 0.7295 72.95%
Androgen receptor binding + 0.5884 58.84%
Thyroid receptor binding + 0.5362 53.62%
Glucocorticoid receptor binding + 0.6811 68.11%
Aromatase binding + 0.6799 67.99%
PPAR gamma - 0.5234 52.34%
Honey bee toxicity - 0.9507 95.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9787 97.87%

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 94.47% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.64% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.48% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.04% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.01% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.73% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.61% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.03% 92.62%

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.
Erythroxylum argentinum

Cross-Links

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PubChem 162883873
LOTUS LTS0219201
wikiData Q105150571