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1-[(1aR,4R,4aR,7R,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]-3-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]urea

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 82fff8ba-76ff-4f57-b2fb-f39e69a81213
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
IUPAC Name 1-[(1aR,4R,4aR,7R,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]-3-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]urea
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52N2O/c1-18(2)21-13-16-30(7)15-9-10-20(4)25(30)27(21)32-28(34)33-31(8)17-14-23-26(29(23,5)6)24-19(3)11-12-22(24)31/h18-19,21-27H,4,9-17H2,1-3,5-8H3,(H2,32,33,34)/t19-,21+,22-,23-,24+,25-,26-,27+,30-,31-/m1/s1
InChI Key GWNAWKXPMUQBAV-KWKAVFEUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52N2O
Molecular Weight 468.80 g/mol
Exact Mass 468.407964286 g/mol
Topological Polar Surface Area (TPSA) 41.10 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.57
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(1aR,4R,4aR,7R,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]-3-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]urea

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 - 0.6260 62.60%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4954 49.54%
OATP2B1 inhibitior - 0.5804 58.04%
OATP1B1 inhibitior + 0.8285 82.85%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.6515 65.15%
P-glycoprotein inhibitior - 0.4636 46.36%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.8185 81.85%
CYP2D6 substrate - 0.7783 77.83%
CYP3A4 inhibition + 0.5780 57.80%
CYP2C9 inhibition + 0.5319 53.19%
CYP2C19 inhibition + 0.5518 55.18%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.7456 74.56%
CYP2C8 inhibition + 0.6386 63.86%
CYP inhibitory promiscuity + 0.8685 86.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9750 97.50%
Eye irritation - 0.9550 95.50%
Skin irritation - 0.7534 75.34%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.6676 66.76%
Human Ether-a-go-go-Related Gene inhibition - 0.3981 39.81%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6091 60.91%
skin sensitisation - 0.7804 78.04%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6165 61.65%
Acute Oral Toxicity (c) III 0.5881 58.81%
Estrogen receptor binding + 0.7259 72.59%
Androgen receptor binding + 0.6771 67.71%
Thyroid receptor binding + 0.6162 61.62%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.7124 71.24%
PPAR gamma + 0.5730 57.30%
Honey bee toxicity - 0.7494 74.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.98% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.73% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.08% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.73% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.92% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.45% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.70% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.12% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.75% 91.03%
CHEMBL2581 P07339 Cathepsin D 86.53% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.47% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 85.40% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.33% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.96% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.01% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.16% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.36% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.27% 94.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.03% 96.61%
CHEMBL4072 P07858 Cathepsin B 82.01% 93.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.66% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.51% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.09% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.63% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.04% 92.62%

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 162846042
LOTUS LTS0145575
wikiData Q105022551