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3-(5,6-dimethylhept-3-en-2-yl)-8-hydroxy-3a,6-dimethyl-2,3,4,7,8,9,10,11b-octahydro-1H-cyclopenta[a]anthracen-5-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 a122dc3e-278c-42e0-bc07-2f0f1f649db0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-(5,6-dimethylhept-3-en-2-yl)-8-hydroxy-3a,6-dimethyl-2,3,4,7,8,9,10,11b-octahydro-1H-cyclopenta[a]anthracen-5-one
SMILES (Canonical) CC1=C2CC(CCC2=CC3=C1C(=O)CC4(C3CCC4C(C)C=CC(C)C(C)C)C)O
SMILES (Isomeric) CC1=C2CC(CCC2=CC3=C1C(=O)CC4(C3CCC4C(C)C=CC(C)C(C)C)C)O
InChI InChI=1S/C28H40O2/c1-16(2)17(3)7-8-18(4)24-11-12-25-23-13-20-9-10-21(29)14-22(20)19(5)27(23)26(30)15-28(24,25)6/h7-8,13,16-18,21,24-25,29H,9-12,14-15H2,1-6H3
InChI Key JEBBAGYMMFYRSR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O2
Molecular Weight 408.60 g/mol
Exact Mass 408.302830514 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.42
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(5,6-dimethylhept-3-en-2-yl)-8-hydroxy-3a,6-dimethyl-2,3,4,7,8,9,10,11b-octahydro-1H-cyclopenta[a]anthracen-5-one

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 + 0.6739 67.39%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7476 74.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8057 80.57%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8986 89.86%
P-glycoprotein inhibitior + 0.7176 71.76%
P-glycoprotein substrate - 0.6297 62.97%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8409 84.09%
CYP3A4 inhibition - 0.7789 77.89%
CYP2C9 inhibition - 0.8751 87.51%
CYP2C19 inhibition - 0.7019 70.19%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition + 0.5286 52.86%
CYP2C8 inhibition - 0.6382 63.82%
CYP inhibitory promiscuity - 0.8797 87.97%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5650 56.50%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9498 94.98%
Skin irritation + 0.5542 55.42%
Skin corrosion - 0.9696 96.96%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4053 40.53%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.5952 59.52%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7660 76.60%
Acute Oral Toxicity (c) III 0.6437 64.37%
Estrogen receptor binding + 0.8777 87.77%
Androgen receptor binding + 0.7096 70.96%
Thyroid receptor binding + 0.7141 71.41%
Glucocorticoid receptor binding + 0.7581 75.81%
Aromatase binding - 0.6067 60.67%
PPAR gamma + 0.6552 65.52%
Honey bee toxicity - 0.7709 77.09%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9949 99.49%

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 98.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.03% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.80% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.41% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.72% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.88% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.33% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.68% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.65% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.09% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.55% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.55% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 85.98% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.17% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.28% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.17% 99.18%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.12% 80.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.29% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.77% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.77% 90.24%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.18% 95.00%
CHEMBL2535 P11166 Glucose transporter 80.58% 98.75%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.46% 88.81%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.19% 97.25%

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 73084906
LOTUS LTS0170795
wikiData Q105125922