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N-[6-hydroxy-1,6-dimethyl-5-(methylideneamino)-4-[2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl]-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 72b73762-9a68-4b11-b471-643c515170ad
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name N-[6-hydroxy-1,6-dimethyl-5-(methylideneamino)-4-[2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl]-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]formamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H39N3O3/c1-20(2,25-7)17-10-13-23(5,29-17)16-8-11-21(3,26-14-27)15-9-12-22(4,28)19(24-6)18(15)16/h14-19,28H,6-13H2,1-5H3,(H,26,27)
InChI Key NJOQQBBIDBZRSL-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H39N3O3
Molecular Weight 405.60 g/mol
Exact Mass 405.29914211 g/mol
Topological Polar Surface Area (TPSA) 83.30 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-hydroxy-1,6-dimethyl-5-(methylideneamino)-4-[2-methyl-5-[2-(methylideneamino)propan-2-yl]oxolan-2-yl]-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 + 0.9880 98.80%
Caco-2 - 0.6624 66.24%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6442 64.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8796 87.96%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6045 60.45%
P-glycoprotein inhibitior - 0.6078 60.78%
P-glycoprotein substrate - 0.6103 61.03%
CYP3A4 substrate + 0.6905 69.05%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.7861 78.61%
CYP2C9 inhibition - 0.6809 68.09%
CYP2C19 inhibition - 0.6181 61.81%
CYP2D6 inhibition - 0.8906 89.06%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.4870 48.70%
CYP inhibitory promiscuity - 0.5914 59.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5984 59.84%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9550 95.50%
Skin irritation - 0.7301 73.01%
Skin corrosion - 0.8981 89.81%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6852 68.52%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6449 64.49%
skin sensitisation - 0.8089 80.89%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5784 57.84%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding + 0.6507 65.07%
Androgen receptor binding + 0.6614 66.14%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.6869 68.69%
Aromatase binding + 0.6388 63.88%
PPAR gamma - 0.5869 58.69%
Honey bee toxicity - 0.7461 74.61%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9649 96.49%

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
CHEMBL240 Q12809 HERG 99.56% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.38% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 96.24% 89.63%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.48% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.25% 96.09%
CHEMBL1871 P10275 Androgen Receptor 89.55% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.48% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.93% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.80% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.85% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.87% 85.30%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.81% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.48% 97.47%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.40% 97.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.16% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.81% 96.90%
CHEMBL259 P32245 Melanocortin receptor 4 83.32% 95.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.50% 96.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.44% 89.34%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.00% 91.03%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.44% 95.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.08% 93.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.08% 97.28%

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 163006031
LOTUS LTS0143759
wikiData Q105180242