Raikovenal

Details

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Internal ID 05269f15-2fa2-45ba-86a6-be5b7a257ccd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2Z)-4-hydroxy-2-[[(1S,4R,5R,6R)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]methylidene]butanal
SMILES (Canonical) CC1CCC2C1C(C2(C)C)C=C(CCO)C=O
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@@H]1[C@@H](C2(C)C)/C=C(/CCO)\C=O
InChI InChI=1S/C15H24O2/c1-10-4-5-12-14(10)13(15(12,2)3)8-11(9-17)6-7-16/h8-10,12-14,16H,4-7H2,1-3H3/b11-8-/t10-,12+,13+,14-/m1/s1
InChI Key ROLOMLCPWUAGDA-AFKAPPBZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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(2Z)-4-hydroxy-2-[[(1S,4R,5R,6R)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]methylidene]butanal

2D Structure

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2D Structure of Raikovenal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.8211 82.11%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.7034 70.34%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.8988 89.88%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7028 70.28%
BSEP inhibitior - 0.9337 93.37%
P-glycoprotein inhibitior - 0.8492 84.92%
P-glycoprotein substrate - 0.8833 88.33%
CYP3A4 substrate + 0.5637 56.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8563 85.63%
CYP3A4 inhibition - 0.8533 85.33%
CYP2C9 inhibition - 0.8695 86.95%
CYP2C19 inhibition - 0.8727 87.27%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.7927 79.27%
CYP2C8 inhibition - 0.8098 80.98%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5946 59.46%
Eye corrosion - 0.9349 93.49%
Eye irritation - 0.9580 95.80%
Skin irritation + 0.6466 64.66%
Skin corrosion - 0.8627 86.27%
Ames mutagenesis - 0.6353 63.53%
Human Ether-a-go-go-Related Gene inhibition - 0.5154 51.54%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5475 54.75%
skin sensitisation + 0.6157 61.57%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6164 61.64%
Acute Oral Toxicity (c) III 0.8247 82.47%
Estrogen receptor binding - 0.5203 52.03%
Androgen receptor binding - 0.5598 55.98%
Thyroid receptor binding + 0.5903 59.03%
Glucocorticoid receptor binding + 0.5823 58.23%
Aromatase binding - 0.7077 70.77%
PPAR gamma - 0.7393 73.93%
Honey bee toxicity - 0.8076 80.76%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7416 74.16%

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 96.28% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.45% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 85.74% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.46% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.41% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.72% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.04% 95.56%
CHEMBL2581 P07339 Cathepsin D 82.64% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10752317
LOTUS LTS0231282
wikiData Q104403711