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16-(4-Hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol

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 780b67cf-c412-455e-8b11-1b38f099b7f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H39NO2/c1-25(2,31)14-8-15-26(3)22-12-11-18-17-20-19-9-6-7-10-21(19)29-24(20)28(18,5)27(22,4)16-13-23(26)30/h6-10,14,18,22-23,29-31H,11-13,15-17H2,1-5H3
InChI Key UCZDOMMSHDUFIK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO2
Molecular Weight 421.60 g/mol
Exact Mass 421.298079487 g/mol
Topological Polar Surface Area (TPSA) 56.30 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-(4-Hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5526 55.26%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5476 54.76%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9881 98.81%
P-glycoprotein inhibitior + 0.6087 60.87%
P-glycoprotein substrate + 0.5203 52.03%
CYP3A4 substrate + 0.6880 68.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7138 71.38%
CYP3A4 inhibition + 0.6452 64.52%
CYP2C9 inhibition - 0.8025 80.25%
CYP2C19 inhibition + 0.6202 62.02%
CYP2D6 inhibition - 0.8508 85.08%
CYP1A2 inhibition + 0.7350 73.50%
CYP2C8 inhibition + 0.6863 68.63%
CYP inhibitory promiscuity + 0.8113 81.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5602 56.02%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9568 95.68%
Skin irritation - 0.7537 75.37%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7872 78.72%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6677 66.77%
skin sensitisation - 0.7832 78.32%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7318 73.18%
Acute Oral Toxicity (c) III 0.6641 66.41%
Estrogen receptor binding + 0.8800 88.00%
Androgen receptor binding + 0.6613 66.13%
Thyroid receptor binding + 0.7769 77.69%
Glucocorticoid receptor binding + 0.8115 81.15%
Aromatase binding + 0.8319 83.19%
PPAR gamma - 0.5182 51.82%
Honey bee toxicity - 0.8337 83.37%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9785 97.85%

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 99.43% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.06% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.99% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.63% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.61% 94.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.91% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.75% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.66% 95.89%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.86% 85.49%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 85.86% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.54% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 84.26% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.98% 89.00%
CHEMBL5028 O14672 ADAM10 83.45% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 83.35% 92.98%
CHEMBL3524 P56524 Histone deacetylase 4 82.91% 92.97%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.59% 96.39%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.13% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.97% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.90% 100.00%
CHEMBL233 P35372 Mu opioid receptor 80.55% 97.93%

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 75246141
LOTUS LTS0047716
wikiData Q104198071