PlantaeDB Logo
Login Sign-up

Linderene

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 26ce2926-69d3-492f-ac12-ab6fa1274463
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-ol
SMILES (Canonical) CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O
SMILES (Isomeric) CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)O
InChI InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9-,10-,13-,14+,15+/m1/s1
InChI Key XRDJYSVGPBJZSG-PSDLAXTLSA-N
Popularity 14 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H18O2
Molecular Weight 230.30 g/mol
Exact Mass 230.130679813 g/mol
Topological Polar Surface Area (TPSA) 33.40 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
Linderene
26146-27-0
Linderenol
Lindeneol
Cycloprop[2,3]indeno[5,6-b]furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, (4R,4aS,5aS,6aR,6bS)-
(4R,4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4,4a,5,5a,6,6a,6b,7-octahydrocyclopropa[2,3]indeno[5,6-b]furan-4-ol
Cycloprop(2,3)indeno(5,6-b)furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, (4R,4aS,5aS,6aR,6bS)-
CHEBI:80844
DTXSID40949025
HY-N2061
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Linderene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.5838 58.38%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.3958 39.58%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8780 87.80%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8684 86.84%
P-glycoprotein inhibitior - 0.9082 90.82%
P-glycoprotein substrate - 0.8496 84.96%
CYP3A4 substrate + 0.6348 63.48%
CYP2C9 substrate - 0.7912 79.12%
CYP2D6 substrate - 0.6633 66.33%
CYP3A4 inhibition - 0.7096 70.96%
CYP2C9 inhibition - 0.6861 68.61%
CYP2C19 inhibition + 0.6985 69.85%
CYP2D6 inhibition - 0.9030 90.30%
CYP1A2 inhibition + 0.7180 71.80%
CYP2C8 inhibition - 0.6220 62.20%
CYP inhibitory promiscuity + 0.6051 60.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8508 85.08%
Carcinogenicity (trinary) Non-required 0.4735 47.35%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.8587 85.87%
Skin irritation - 0.6775 67.75%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis + 0.5835 58.35%
Human Ether-a-go-go-Related Gene inhibition - 0.7124 71.24%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.6122 61.22%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7897 78.97%
Acute Oral Toxicity (c) III 0.5796 57.96%
Estrogen receptor binding + 0.6305 63.05%
Androgen receptor binding + 0.6474 64.74%
Thyroid receptor binding - 0.5491 54.91%
Glucocorticoid receptor binding - 0.5094 50.94%
Aromatase binding - 0.6036 60.36%
PPAR gamma + 0.7274 72.74%
Honey bee toxicity - 0.8045 80.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9945 99.45%

Targets

Top

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 91.51% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 90.79% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.52% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.21% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.26% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.82% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.35% 96.09%
CHEMBL4530 P00488 Coagulation factor XIII 82.25% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.99% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.33% 100.00%

Plants that contains it

Top
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.
Lindera aggregata
Lindera chunii

Cross-Links

Top
PubChem 497203
NPASS NPC64034
LOTUS LTS0274185
wikiData Q27151341