13-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-12-ol

Details

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Internal ID ecd972ea-a2d5-4cef-bca3-706b24906ac5
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-12-ol
SMILES (Canonical) CC1(CCCC2(C1CCC34C2CC(C(C3)(C=C4)CO)O)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC34C2CC(C(C3)(C=C4)CO)O)C)C
InChI InChI=1S/C20H32O2/c1-17(2)6-4-7-18(3)14(17)5-8-19-9-10-20(12-19,13-21)16(22)11-15(18)19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3
InChI Key LXLWTIXIZLNVDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O2
Molecular Weight 304.50 g/mol
Exact Mass 304.240230259 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 2
H-Bond Donor 2
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-12-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 + 0.7180 71.80%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5718 57.18%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7951 79.51%
BSEP inhibitior + 0.6678 66.78%
P-glycoprotein inhibitior - 0.8808 88.08%
P-glycoprotein substrate - 0.8278 82.78%
CYP3A4 substrate + 0.6147 61.47%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.7520 75.20%
CYP3A4 inhibition - 0.9415 94.15%
CYP2C9 inhibition - 0.7302 73.02%
CYP2C19 inhibition - 0.7799 77.99%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.6815 68.15%
CYP2C8 inhibition - 0.6051 60.51%
CYP inhibitory promiscuity - 0.7665 76.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6814 68.14%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9485 94.85%
Skin irritation - 0.6341 63.41%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.7478 74.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5972 59.72%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5628 56.28%
skin sensitisation - 0.7422 74.22%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7557 75.57%
Acute Oral Toxicity (c) III 0.6097 60.97%
Estrogen receptor binding + 0.7157 71.57%
Androgen receptor binding + 0.5949 59.49%
Thyroid receptor binding + 0.6862 68.62%
Glucocorticoid receptor binding + 0.7039 70.39%
Aromatase binding + 0.6137 61.37%
PPAR gamma - 0.6694 66.94%
Honey bee toxicity - 0.8958 89.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9427 94.27%

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 97.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.82% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.50% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.63% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.53% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.37% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.47% 82.69%
CHEMBL2581 P07339 Cathepsin D 83.42% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.00% 95.50%
CHEMBL1871 P10275 Androgen Receptor 81.78% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 81.12% 90.17%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.84% 99.29%

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.
Sideritis serrata

Cross-Links

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PubChem 162920493
LOTUS LTS0202540
wikiData Q105158929