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2-[[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,6-dibromophenol

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 10b39165-0c2f-48c1-9908-ec2b48573ad3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2-[[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,6-dibromophenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1
InChI Key RWUQIKIJRXVZFL-SQCBNSKFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H35Br4ClO
Molecular Weight 718.60 g/mol
Exact Mass 717.90689 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.90
Atomic LogP (AlogP) 10.17
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,6-dibromophenol

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 - 0.6507 65.07%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6287 62.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8713 87.13%
OATP1B3 inhibitior + 0.8537 85.37%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8687 86.87%
P-glycoprotein inhibitior - 0.5099 50.99%
P-glycoprotein substrate - 0.5187 51.87%
CYP3A4 substrate + 0.7260 72.60%
CYP2C9 substrate - 0.5948 59.48%
CYP2D6 substrate - 0.6959 69.59%
CYP3A4 inhibition - 0.6554 65.54%
CYP2C9 inhibition - 0.5084 50.84%
CYP2C19 inhibition - 0.5195 51.95%
CYP2D6 inhibition - 0.8739 87.39%
CYP1A2 inhibition - 0.5170 51.70%
CYP2C8 inhibition + 0.5962 59.62%
CYP inhibitory promiscuity + 0.6698 66.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7782 77.82%
Carcinogenicity (trinary) Non-required 0.6613 66.13%
Eye corrosion - 0.9749 97.49%
Eye irritation - 0.9588 95.88%
Skin irritation - 0.6871 68.71%
Skin corrosion - 0.8955 89.55%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8509 85.09%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5976 59.76%
skin sensitisation - 0.5761 57.61%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6996 69.96%
Acute Oral Toxicity (c) III 0.6348 63.48%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.7370 73.70%
Thyroid receptor binding + 0.7151 71.51%
Glucocorticoid receptor binding + 0.7959 79.59%
Aromatase binding + 0.8437 84.37%
PPAR gamma + 0.5896 58.96%
Honey bee toxicity - 0.8000 80.00%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6651 66.51%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.16% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.18% 82.69%
CHEMBL2581 P07339 Cathepsin D 91.81% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.24% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.20% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.98% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.23% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.76% 94.45%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.97% 95.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.70% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.32% 98.75%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.31% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.24% 92.62%
CHEMBL1871 P10275 Androgen Receptor 83.84% 96.43%
CHEMBL4581 P52732 Kinesin-like protein 1 83.38% 93.18%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.67% 90.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.62% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.30% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.03% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.88% 85.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.57% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.56% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.48% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.26% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.16% 89.00%

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 163038070
LOTUS LTS0109211
wikiData Q105246765