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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]-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 ec4138dc-e413-491a-94a6-9d79aa3f82b9
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]-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29)/t18-,19+,23+,24-,25+/m1/s1
InChI Key MHNDHDDEWMNMJM-QCFNLOJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H37N5
Molecular Weight 407.60 g/mol
Exact Mass 407.30489620 g/mol
Topological Polar Surface Area (TPSA) 55.60 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

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]-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 + 0.9872 98.72%
Caco-2 - 0.6834 68.34%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.4430 44.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.4594 45.94%
P-glycoprotein inhibitior - 0.5173 51.73%
P-glycoprotein substrate - 0.5555 55.55%
CYP3A4 substrate + 0.6170 61.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8559 85.59%
CYP3A4 inhibition - 0.5698 56.98%
CYP2C9 inhibition - 0.5250 52.50%
CYP2C19 inhibition - 0.5546 55.46%
CYP2D6 inhibition - 0.6566 65.66%
CYP1A2 inhibition - 0.5184 51.84%
CYP2C8 inhibition + 0.5681 56.81%
CYP inhibitory promiscuity + 0.6224 62.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6644 66.44%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9415 94.15%
Skin irritation - 0.7453 74.53%
Skin corrosion - 0.9029 90.29%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6983 69.83%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6101 61.01%
skin sensitisation - 0.8296 82.96%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8660 86.60%
Acute Oral Toxicity (c) III 0.5523 55.23%
Estrogen receptor binding + 0.7941 79.41%
Androgen receptor binding + 0.6669 66.69%
Thyroid receptor binding + 0.7298 72.98%
Glucocorticoid receptor binding + 0.7063 70.63%
Aromatase binding + 0.8105 81.05%
PPAR gamma + 0.5443 54.43%
Honey bee toxicity - 0.8754 87.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.16% 98.95%
CHEMBL325 Q13547 Histone deacetylase 1 90.63% 95.92%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.57% 91.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.02% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.60% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.09% 94.75%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.40% 90.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.87% 92.94%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.44% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.25% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.01% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 83.76% 98.33%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.19% 98.99%
CHEMBL240 Q12809 HERG 82.35% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.09% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.02% 94.78%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.48% 96.39%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.16% 82.38%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.93% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.71% 94.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.54% 91.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.43% 95.56%
CHEMBL5747 Q92793 CREB-binding protein 80.34% 95.12%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.31% 96.90%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.05% 93.04%

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 11361815
LOTUS LTS0182343
wikiData Q105163888