PlantaeDB Logo
Login Sign-up

(4-Methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate

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 ac7fc9eb-b764-4788-8dbf-298a36d0ca63
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h14,18-20,24-25,33H,8-13,15-17H2,1-7H3
InChI Key GPDTXUUTEQEBIO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H46O4
Molecular Weight 494.70 g/mol
Exact Mass 494.33960994 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 8.80
Atomic LogP (AlogP) 8.42
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4-Methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 - 0.5258 52.58%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7042 70.42%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8181 81.81%
OATP1B3 inhibitior + 0.8661 86.61%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9910 99.10%
P-glycoprotein inhibitior + 0.8333 83.33%
P-glycoprotein substrate + 0.5378 53.78%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate + 0.6190 61.90%
CYP2D6 substrate - 0.8341 83.41%
CYP3A4 inhibition - 0.6065 60.65%
CYP2C9 inhibition - 0.6200 62.00%
CYP2C19 inhibition + 0.7095 70.95%
CYP2D6 inhibition - 0.8774 87.74%
CYP1A2 inhibition + 0.6040 60.40%
CYP2C8 inhibition + 0.8706 87.06%
CYP inhibitory promiscuity + 0.5292 52.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7306 73.06%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.6684 66.84%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis - 0.7791 77.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6891 68.91%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7728 77.28%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7248 72.48%
Acute Oral Toxicity (c) III 0.5423 54.23%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.7820 78.20%
Thyroid receptor binding + 0.5758 57.58%
Glucocorticoid receptor binding + 0.8476 84.76%
Aromatase binding + 0.7790 77.90%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.7590 75.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6075 60.75%
Fish aquatic toxicity + 1.0000 100.00%

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 99.56% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.77% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.60% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 97.26% 89.63%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.11% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.05% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.86% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.72% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.24% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.74% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.32% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.78% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 86.75% 94.73%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.49% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.14% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.03% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.54% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.76% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 82.07% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.91% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.90% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.74% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.67% 96.47%
CHEMBL1871 P10275 Androgen Receptor 81.41% 96.43%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.01% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.21% 94.33%

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.
Cannabis sativa

Cross-Links

Top
PubChem 74336895
LOTUS LTS0246643
wikiData Q105014781