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2-[[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-4-bromo-3-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 29fb0018-78e7-453c-a11a-1e8d3eb35ac0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2-[[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-4-bromo-3-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)10-8-21(29)26(20,5)11-9-22(31)24(2,3)30/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1
InChI Key NFMVWIXBGOEENC-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)-4-bromo-3-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 - 0.6921 69.21%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6287 62.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.8537 85.37%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9116 91.16%
P-glycoprotein inhibitior - 0.4920 49.20%
P-glycoprotein substrate - 0.5442 54.42%
CYP3A4 substrate + 0.7225 72.25%
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 + 0.5949 59.49%
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 - 0.9530 95.30%
Skin irritation - 0.6871 68.71%
Skin corrosion - 0.8955 89.55%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8985 89.85%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5226 52.26%
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 - 0.6566 65.66%
Acute Oral Toxicity (c) III 0.6348 63.48%
Estrogen receptor binding + 0.8393 83.93%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding + 0.7274 72.74%
Glucocorticoid receptor binding + 0.8171 81.71%
Aromatase binding + 0.8288 82.88%
PPAR gamma + 0.6226 62.26%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5851 58.51%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.82% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.04% 82.69%
CHEMBL2581 P07339 Cathepsin D 92.83% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.42% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.94% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.65% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.57% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.11% 89.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.80% 98.75%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.34% 90.24%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.22% 95.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.20% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.16% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.10% 89.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.78% 95.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.79% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.71% 100.00%
CHEMBL1871 P10275 Androgen Receptor 82.82% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.28% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 82.23% 93.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.19% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.63% 85.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.26% 100.00%
CHEMBL233 P35372 Mu opioid receptor 80.69% 97.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.66% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.42% 97.14%

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 162989627
LOTUS LTS0243151
wikiData Q105260941