Longipinocarveol, trans-

Details

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Internal ID 237be2d3-9b35-4afe-b036-c7f8f8787414
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name 2,2,6-trimethyl-10-methylidenetricyclo[5.3.1.01,6]undecan-9-ol
SMILES (Canonical) CC1(CCCC2(C13CC2CC(C3=C)O)C)C
SMILES (Isomeric) CC1(CCCC2(C13CC2CC(C3=C)O)C)C
InChI InChI=1S/C15H24O/c1-10-12(16)8-11-9-15(10)13(2,3)6-5-7-14(11,15)4/h11-12,16H,1,5-9H2,2-4H3
InChI Key QZIBYWPRLPFUFP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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QZIBYWPRLPFUFP-UHFFFAOYSA-N

2D Structure

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2D Structure of Longipinocarveol, trans-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 + 0.8679 86.79%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.5799 57.99%
OATP2B1 inhibitior - 0.8441 84.41%
OATP1B1 inhibitior + 0.8875 88.75%
OATP1B3 inhibitior + 0.8057 80.57%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8745 87.45%
P-glycoprotein inhibitior - 0.9422 94.22%
P-glycoprotein substrate - 0.8414 84.14%
CYP3A4 substrate + 0.5870 58.70%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.7019 70.19%
CYP3A4 inhibition - 0.7271 72.71%
CYP2C9 inhibition - 0.7713 77.13%
CYP2C19 inhibition - 0.6183 61.83%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.7770 77.70%
CYP2C8 inhibition - 0.9449 94.49%
CYP inhibitory promiscuity - 0.8113 81.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5944 59.44%
Eye corrosion - 0.9823 98.23%
Eye irritation + 0.8066 80.66%
Skin irritation + 0.6601 66.01%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.8170 81.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5264 52.64%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5093 50.93%
skin sensitisation + 0.6263 62.63%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8786 87.86%
Acute Oral Toxicity (c) III 0.8763 87.63%
Estrogen receptor binding - 0.9040 90.40%
Androgen receptor binding + 0.6468 64.68%
Thyroid receptor binding - 0.7525 75.25%
Glucocorticoid receptor binding - 0.7394 73.94%
Aromatase binding - 0.7498 74.98%
PPAR gamma - 0.7989 79.89%
Honey bee toxicity - 0.8890 88.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9918 99.18%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.50% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.22% 95.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.69% 93.40%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.51% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.65% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.18% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.54% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.51% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.16% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.51% 95.56%

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.
Dolomiaea souliei
Panax ginseng

Cross-Links

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PubChem 534645
NPASS NPC146133