(1S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-1-ol

Details

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Internal ID 8b8e37cc-4c37-4134-8771-55c80813d6c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-1-ol
SMILES (Canonical) CC(C)C1=CC2=C(CC3(CCCC(C3CC2)(C)C)O)C=C1
SMILES (Isomeric) CC(C)C1=CC2=C(C[C@]3(CCCC([C@@H]3CC2)(C)C)O)C=C1
InChI InChI=1S/C20H30O/c1-14(2)15-6-7-17-13-20(21)11-5-10-19(3,4)18(20)9-8-16(17)12-15/h6-7,12,14,18,21H,5,8-11,13H2,1-4H3/t18-,20-/m0/s1
InChI Key QBLMKBJKECLBOF-ICSRJNTNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H30O
Molecular Weight 286.50 g/mol
Exact Mass 286.229665576 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 1
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 (1S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8834 88.34%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5576 55.76%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.9269 92.69%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5543 55.43%
P-glycoprotein inhibitior - 0.7982 79.82%
P-glycoprotein substrate - 0.6912 69.12%
CYP3A4 substrate + 0.5345 53.45%
CYP2C9 substrate + 0.6532 65.32%
CYP2D6 substrate + 0.3555 35.55%
CYP3A4 inhibition - 0.8762 87.62%
CYP2C9 inhibition - 0.6209 62.09%
CYP2C19 inhibition - 0.6708 67.08%
CYP2D6 inhibition - 0.9147 91.47%
CYP1A2 inhibition + 0.5752 57.52%
CYP2C8 inhibition - 0.7140 71.40%
CYP inhibitory promiscuity - 0.9220 92.20%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7011 70.11%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion - 0.9671 96.71%
Eye irritation - 0.8761 87.61%
Skin irritation + 0.5217 52.17%
Skin corrosion - 0.8860 88.60%
Ames mutagenesis - 0.8170 81.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7586 75.86%
Micronuclear - 0.9941 99.41%
Hepatotoxicity - 0.6334 63.34%
skin sensitisation - 0.5767 57.67%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9112 91.12%
Acute Oral Toxicity (c) III 0.8408 84.08%
Estrogen receptor binding + 0.8317 83.17%
Androgen receptor binding + 0.6564 65.64%
Thyroid receptor binding + 0.7588 75.88%
Glucocorticoid receptor binding + 0.5579 55.79%
Aromatase binding + 0.6318 63.18%
PPAR gamma + 0.7340 73.40%
Honey bee toxicity - 0.8773 87.73%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9803 98.03%

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 98.84% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.17% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.83% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.51% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.31% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.54% 93.40%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.53% 93.04%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.37% 99.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.88% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.87% 97.09%
CHEMBL4208 P20618 Proteasome component C5 83.20% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.35% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.25% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.93% 91.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.38% 90.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.26% 92.94%
CHEMBL268 P43235 Cathepsin K 81.19% 96.85%
CHEMBL1937 Q92769 Histone deacetylase 2 80.91% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.74% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.24% 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.
Chamaecyparis pisifera

Cross-Links

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PubChem 162903532
LOTUS LTS0136953
wikiData Q105217896