alpha-Neoclovene

Details

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Internal ID 581e7515-563f-4ee3-a73b-bb7ae63bee06
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name 2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undec-2-ene
SMILES (Canonical) CC1=CCCC2(C13CCC2C(C3)(C)C)C
SMILES (Isomeric) CC1=CCCC2(C13CCC2C(C3)(C)C)C
InChI InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3
InChI Key ZCJQJJWNFDNQGZ-UHFFFAOYSA-N
Popularity 1 reference 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 4.90
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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.alpha.-Neoclovene
(-)-.alpha.-Neoclovene
an alpha-neoclovene
4545-68-0
CHEBI:193105
ZCJQJJWNFDNQGZ-UHFFFAOYSA-N
2,6,8,8-tetramethyltricyclo[5.2.2.0?,?]undec-2-ene

2D Structure

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2D Structure of alpha-Neoclovene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.8835 88.35%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.6741 67.41%
OATP2B1 inhibitior - 0.8399 83.99%
OATP1B1 inhibitior + 0.9311 93.11%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.9113 91.13%
P-glycoprotein inhibitior - 0.9524 95.24%
P-glycoprotein substrate - 0.9324 93.24%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7431 74.31%
CYP3A4 inhibition - 0.8478 84.78%
CYP2C9 inhibition - 0.7435 74.35%
CYP2C19 inhibition - 0.5947 59.47%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.8566 85.66%
CYP2C8 inhibition - 0.8120 81.20%
CYP inhibitory promiscuity - 0.5382 53.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.4559 45.59%
Eye corrosion - 0.9488 94.88%
Eye irritation + 0.7967 79.67%
Skin irritation - 0.6124 61.24%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3856 38.56%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5024 50.24%
skin sensitisation + 0.8657 86.57%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.4849 48.49%
Acute Oral Toxicity (c) III 0.7177 71.77%
Estrogen receptor binding - 0.9172 91.72%
Androgen receptor binding + 0.6373 63.73%
Thyroid receptor binding - 0.8242 82.42%
Glucocorticoid receptor binding - 0.8943 89.43%
Aromatase binding - 0.7616 76.16%
PPAR gamma - 0.7744 77.44%
Honey bee toxicity - 0.9270 92.70%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.6600 66.00%
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
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.90% 86.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.58% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.45% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.25% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.65% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.32% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.47% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.46% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.19% 95.89%
CHEMBL1871 P10275 Androgen Receptor 80.43% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.20% 92.94%

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.
Panax ginseng
Schisandra chinensis

Cross-Links

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PubChem 605073
NPASS NPC246809
LOTUS LTS0087652
wikiData Q105371171