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Actinoranone

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 cf644a3c-5353-436b-982e-d9018d4a4069
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4R)-4-[(E,1R)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-hydroxy-3-methylpent-2-enyl]-6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O4/c1-20(9-12-25-21(2)10-14-29-31(3,4)15-8-16-32(25,29)5)17-27(34)23-11-13-26(33)30-24(23)18-22(35-6)19-28(30)36-7/h10,17-19,23,25,27,29,34H,8-9,11-16H2,1-7H3/b20-17+/t23-,25-,27-,29-,32+/m1/s1
InChI Key VOPBJYDCUMJXOI-YEKSDERVSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O4
Molecular Weight 494.70 g/mol
Exact Mass 494.33960994 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 7.40
Atomic LogP (AlogP) 7.65
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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(4R)-4-((E,1R)-5-((1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxy-3-methylpent-2-enyl)-6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
(4R)-4-[(E,1R)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-hydroxy-3-methylpent-2-enyl]-6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
RefChem:109571
(4S)-4-((E,1R)-5-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-1-hydroxy-3-methylpent-2-enyl)-6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CHEMBL5190119
CHEBI:199466

2D Structure

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2D Structure of Actinoranone

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 - 0.6115 61.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8723 87.23%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8258 82.58%
OATP1B3 inhibitior - 0.2277 22.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9641 96.41%
P-glycoprotein inhibitior + 0.8270 82.70%
P-glycoprotein substrate + 0.5121 51.21%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.7923 79.23%
CYP3A4 inhibition - 0.6435 64.35%
CYP2C9 inhibition + 0.5600 56.00%
CYP2C19 inhibition + 0.7414 74.14%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition + 0.8088 80.88%
CYP2C8 inhibition + 0.7519 75.19%
CYP inhibitory promiscuity - 0.5821 58.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8775 87.75%
Carcinogenicity (trinary) Non-required 0.6580 65.80%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9433 94.33%
Skin irritation - 0.6796 67.96%
Skin corrosion - 0.9683 96.83%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8400 84.00%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6549 65.49%
skin sensitisation - 0.7853 78.53%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7497 74.97%
Acute Oral Toxicity (c) III 0.5143 51.43%
Estrogen receptor binding + 0.8706 87.06%
Androgen receptor binding + 0.6667 66.67%
Thyroid receptor binding + 0.6815 68.15%
Glucocorticoid receptor binding + 0.8284 82.84%
Aromatase binding + 0.7002 70.02%
PPAR gamma + 0.6874 68.74%
Honey bee toxicity - 0.7730 77.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.82% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.41% 91.07%
CHEMBL5203 P33316 dUTP pyrophosphatase 94.26% 99.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.24% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.18% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.51% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.12% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.20% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.53% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.09% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.11% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.91% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.51% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 86.70% 94.75%
CHEMBL1871 P10275 Androgen Receptor 86.23% 96.43%
CHEMBL4581 P52732 Kinesin-like protein 1 85.82% 93.18%
CHEMBL2535 P11166 Glucose transporter 84.20% 98.75%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.19% 97.05%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.99% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.45% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.08% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.91% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%

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 72722557
LOTUS LTS0114435
wikiData Q75066650