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N-[4-(5-chloro-2,6,6-trimethyloxan-2-yl)-6-hydroxy-5-isocyanato-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide

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

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Internal ID fc04b5e8-0b5c-4b88-9ff9-f9267d45118a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name N-[4-(5-chloro-2,6,6-trimethyloxan-2-yl)-6-hydroxy-5-isocyanato-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide
SMILES (Canonical) CC1(C(CCC(O1)(C)C2CCC(C3C2C(C(CC3)(C)O)N=C=O)(C)NC=O)Cl)C
SMILES (Isomeric) CC1(C(CCC(O1)(C)C2CCC(C3C2C(C(CC3)(C)O)N=C=O)(C)NC=O)Cl)C
InChI InChI=1S/C22H35ClN2O4/c1-19(2)16(23)8-11-22(5,29-19)15-6-9-20(3,25-13-27)14-7-10-21(4,28)18(17(14)15)24-12-26/h13-18,28H,6-11H2,1-5H3,(H,25,27)
InChI Key BSQGCPBYPMIJLR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35ClN2O4
Molecular Weight 427.00 g/mol
Exact Mass 426.2285353 g/mol
Topological Polar Surface Area (TPSA) 88.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[4-(5-chloro-2,6,6-trimethyloxan-2-yl)-6-hydroxy-5-isocyanato-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9520 95.20%
Caco-2 - 0.6443 64.43%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6631 66.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6893 68.93%
BSEP inhibitior - 0.6478 64.78%
P-glycoprotein inhibitior - 0.5513 55.13%
P-glycoprotein substrate - 0.5995 59.95%
CYP3A4 substrate + 0.6854 68.54%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8661 86.61%
CYP2C9 inhibition - 0.7412 74.12%
CYP2C19 inhibition - 0.6144 61.44%
CYP2D6 inhibition - 0.8843 88.43%
CYP1A2 inhibition - 0.8585 85.85%
CYP2C8 inhibition + 0.5881 58.81%
CYP inhibitory promiscuity - 0.7919 79.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5611 56.11%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9831 98.31%
Skin irritation - 0.7220 72.20%
Skin corrosion - 0.9012 90.12%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6672 66.72%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6453 64.53%
skin sensitisation - 0.8308 83.08%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.8076 80.76%
Acute Oral Toxicity (c) III 0.5562 55.62%
Estrogen receptor binding + 0.8500 85.00%
Androgen receptor binding + 0.5761 57.61%
Thyroid receptor binding + 0.7554 75.54%
Glucocorticoid receptor binding + 0.7932 79.32%
Aromatase binding + 0.7522 75.22%
PPAR gamma + 0.6297 62.97%
Honey bee toxicity - 0.6644 66.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9661 96.61%

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
CHEMBL4072 P07858 Cathepsin B 97.71% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.70% 96.61%
CHEMBL240 Q12809 HERG 92.48% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.56% 96.09%
CHEMBL1871 P10275 Androgen Receptor 89.07% 96.43%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.53% 89.34%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.02% 95.69%
CHEMBL3837 P07711 Cathepsin L 87.29% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.22% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.79% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.30% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.08% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.49% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.08% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.02% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 82.92% 90.17%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.81% 97.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.53% 83.57%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.26% 94.80%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.70% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.28% 95.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.26% 93.00%

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.
There are no matching plants.

Cross-Links

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PubChem 73105317
LOTUS LTS0022202
wikiData Q104945376