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

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 bd29896f-5076-4486-a21d-f10eeee5d485
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (10S)-10-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-3,10-dimethyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILES (Canonical) CC1CCC2(C(C1(C)CCC3(CCN4C5=C(N3)N=CN=C5N(C4=O)C)C)CCCC2=C)C
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@]3(CCN4C5=C(N3)N=CN=C5N(C4=O)C)C)CCCC2=C)C
InChI InChI=1S/C26H39N5O/c1-17-8-7-9-19-25(17,4)11-10-18(2)26(19,5)13-12-24(3)14-15-31-20-21(29-24)27-16-28-22(20)30(6)23(31)32/h16,18-19H,1,7-15H2,2-6H3,(H,27,28,29)/t18-,19+,24+,25+,26+/m1/s1
InChI Key VGMAAMQHMDBILW-DWKCFIRNSA-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) 61.40 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 6
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,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-3,10-dimethyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.6794 67.94%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4192 41.92%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8523 85.23%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.5960 59.60%
P-glycoprotein inhibitior - 0.4665 46.65%
P-glycoprotein substrate - 0.5431 54.31%
CYP3A4 substrate + 0.6593 65.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.5942 59.42%
CYP2C9 inhibition - 0.5216 52.16%
CYP2C19 inhibition - 0.5876 58.76%
CYP2D6 inhibition - 0.7629 76.29%
CYP1A2 inhibition - 0.5647 56.47%
CYP2C8 inhibition - 0.5646 56.46%
CYP inhibitory promiscuity + 0.5477 54.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6716 67.16%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9559 95.59%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7196 71.96%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5851 58.51%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8020 80.20%
Acute Oral Toxicity (c) III 0.4740 47.40%
Estrogen receptor binding + 0.7549 75.49%
Androgen receptor binding + 0.6478 64.78%
Thyroid receptor binding + 0.7899 78.99%
Glucocorticoid receptor binding + 0.7290 72.90%
Aromatase binding + 0.8062 80.62%
PPAR gamma + 0.6149 61.49%
Honey bee toxicity - 0.8464 84.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9917 99.17%

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 99.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.75% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.53% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.83% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.17% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.21% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.88% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.48% 91.03%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.23% 94.78%
CHEMBL1937 Q92769 Histone deacetylase 2 86.96% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 86.54% 95.92%
CHEMBL240 Q12809 HERG 85.76% 89.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.58% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.94% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.68% 93.03%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.29% 94.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.35% 98.99%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.17% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.39% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.34% 96.39%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.83% 94.42%

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 10574990
LOTUS LTS0177647
wikiData Q105285884