(7S,8R)-6,6,8-trimethyl-2-methylidenetricyclo[5.3.1.01,5]undecane

Details

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Internal ID 99d19482-5b68-4659-96df-5c1a03e50eee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
IUPAC Name (7S,8R)-6,6,8-trimethyl-2-methylidenetricyclo[5.3.1.01,5]undecane
SMILES (Canonical) CC1CCC23CC1C(C2CCC3=C)(C)C
SMILES (Isomeric) C[C@@H]1CCC23C[C@@H]1C(C2CCC3=C)(C)C
InChI InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13?,15?/m1/s1
InChI Key QQKZQCZZXKSVPR-FBOARDCRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7S,8R)-6,6,8-trimethyl-2-methylidenetricyclo[5.3.1.01,5]undecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 + 0.7548 75.48%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.7618 76.18%
OATP2B1 inhibitior - 0.8458 84.58%
OATP1B1 inhibitior + 0.9427 94.27%
OATP1B3 inhibitior + 0.9100 91.00%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8837 88.37%
P-glycoprotein inhibitior - 0.9133 91.33%
P-glycoprotein substrate - 0.9404 94.04%
CYP3A4 substrate + 0.5661 56.61%
CYP2C9 substrate - 0.6027 60.27%
CYP2D6 substrate - 0.7518 75.18%
CYP3A4 inhibition - 0.8805 88.05%
CYP2C9 inhibition - 0.7311 73.11%
CYP2C19 inhibition - 0.7087 70.87%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition - 0.7613 76.13%
CYP2C8 inhibition - 0.7775 77.75%
CYP inhibitory promiscuity - 0.7510 75.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.4694 46.94%
Eye corrosion - 0.9159 91.59%
Eye irritation + 0.8173 81.73%
Skin irritation + 0.5764 57.64%
Skin corrosion - 0.9774 97.74%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6544 65.44%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation + 0.8240 82.40%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7304 73.04%
Acute Oral Toxicity (c) III 0.8424 84.24%
Estrogen receptor binding - 0.8039 80.39%
Androgen receptor binding - 0.6144 61.44%
Thyroid receptor binding - 0.7702 77.02%
Glucocorticoid receptor binding - 0.6056 60.56%
Aromatase binding - 0.7067 70.67%
PPAR gamma - 0.8492 84.92%
Honey bee toxicity - 0.7750 77.50%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.8200 82.00%
Fish aquatic toxicity + 1.0000 100.00%

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 89.88% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.56% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.50% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.05% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.99% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 84.74% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.66% 92.94%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.40% 99.18%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.65% 82.69%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.22% 94.78%

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.
Leibnitzia anandria
Sagittaria sagittifolia
Teucrium bidentatum
Wurfbainia villosa

Cross-Links

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PubChem 24883561
NPASS NPC137143