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(10S)-10-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-9-methoxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

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 6b2256ae-3116-4908-9d5e-3c8c60f53dc6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (10S)-10-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-9-methoxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene
SMILES (Canonical) CC1CCC2(C(C1(C)CCC3(CCN4C=NC5=C4C(=NC=N5)N3OC)C)CCCC2=C)C
SMILES (Isomeric) C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC[C@]3(CCN4C=NC5=C4C(=NC=N5)N3OC)C)CCCC2=C)C
InChI InChI=1S/C26H39N5O/c1-18-8-7-9-20-25(18,4)11-10-19(2)26(20,5)13-12-24(3)14-15-30-17-29-22-21(30)23(28-16-27-22)31(24)32-6/h16-17,19-20H,1,7-15H2,2-6H3/t19-,20+,24+,25-,26+/m1/s1
InChI Key DKZOPFDEEROAIQ-GQKVCYJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H39N5O
Molecular Weight 437.60 g/mol
Exact Mass 437.31546088 g/mol
Topological Polar Surface Area (TPSA) 56.10 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.94
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S)-10-[2-[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-9-methoxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9638 96.38%
Caco-2 - 0.6494 64.94%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Plasma membrane 0.4167 41.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.8624 86.24%
P-glycoprotein inhibitior + 0.5748 57.48%
P-glycoprotein substrate - 0.5928 59.28%
CYP3A4 substrate + 0.6463 64.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8279 82.79%
CYP3A4 inhibition + 0.7104 71.04%
CYP2C9 inhibition - 0.6907 69.07%
CYP2C19 inhibition - 0.6367 63.67%
CYP2D6 inhibition - 0.7223 72.23%
CYP1A2 inhibition - 0.5876 58.76%
CYP2C8 inhibition + 0.5913 59.13%
CYP inhibitory promiscuity + 0.5683 56.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5715 57.15%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9279 92.79%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3718 37.18%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6976 69.76%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7888 78.88%
Acute Oral Toxicity (c) III 0.5740 57.40%
Estrogen receptor binding + 0.7872 78.72%
Androgen receptor binding + 0.6759 67.59%
Thyroid receptor binding + 0.6721 67.21%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.7765 77.65%
PPAR gamma + 0.5863 58.63%
Honey bee toxicity - 0.7914 79.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9853 98.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.89% 92.94%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.42% 97.53%
CHEMBL2581 P07339 Cathepsin D 92.20% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.50% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.46% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.91% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.46% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.20% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.13% 82.38%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.98% 91.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.98% 90.24%
CHEMBL5747 Q92793 CREB-binding protein 84.33% 95.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.97% 97.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.70% 98.99%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.32% 99.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.31% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.03% 91.11%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.63% 94.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163000511
LOTUS LTS0108547
wikiData Q104983996