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2-[3-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]but-3-enyl]-6-(2-hydroxypropan-2-yl)-3-methyloxan-3-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 d6b5f5c7-d8d0-4399-bac0-e35de93790ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[3-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]but-3-enyl]-6-(2-hydroxypropan-2-yl)-3-methyloxan-3-ol
SMILES (Canonical) CC1(C(CCC(O1)(C)C2CCC3(C(O2)CCC(O3)C(=C)CCC4C(CCC(O4)C(C)(C)O)(C)O)C)Br)C
SMILES (Isomeric) CC1(C(CCC(O1)(C)C2CCC3(C(O2)CCC(O3)C(=C)CCC4C(CCC(O4)C(C)(C)O)(C)O)C)Br)C
InChI InChI=1S/C30H51BrO6/c1-19(9-11-23-28(6,33)16-14-22(34-23)26(2,3)32)20-10-12-24-29(7,36-20)18-15-25(35-24)30(8)17-13-21(31)27(4,5)37-30/h20-25,32-33H,1,9-18H2,2-8H3
InChI Key HNBHVVFQILQXFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H51BrO6
Molecular Weight 587.60 g/mol
Exact Mass 586.28690 g/mol
Topological Polar Surface Area (TPSA) 77.40 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]but-3-enyl]-6-(2-hydroxypropan-2-yl)-3-methyloxan-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9805 98.05%
Caco-2 - 0.7410 74.10%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6257 62.57%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8774 87.74%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5579 55.79%
P-glycoprotein inhibitior + 0.6236 62.36%
P-glycoprotein substrate - 0.5685 56.85%
CYP3A4 substrate + 0.6874 68.74%
CYP2C9 substrate - 0.7765 77.65%
CYP2D6 substrate - 0.7332 73.32%
CYP3A4 inhibition - 0.6805 68.05%
CYP2C9 inhibition - 0.8028 80.28%
CYP2C19 inhibition - 0.8073 80.73%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.8758 87.58%
CYP2C8 inhibition + 0.5717 57.17%
CYP inhibitory promiscuity - 0.7778 77.78%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9148 91.48%
Carcinogenicity (trinary) Non-required 0.5953 59.53%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.6340 63.40%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4394 43.94%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.6473 64.73%
skin sensitisation - 0.7708 77.08%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5273 52.73%
Acute Oral Toxicity (c) III 0.5831 58.31%
Estrogen receptor binding + 0.6738 67.38%
Androgen receptor binding + 0.5792 57.92%
Thyroid receptor binding + 0.5261 52.61%
Glucocorticoid receptor binding + 0.7149 71.49%
Aromatase binding + 0.6572 65.72%
PPAR gamma + 0.5744 57.44%
Honey bee toxicity - 0.8056 80.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9928 99.28%

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 97.78% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.48% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.84% 96.09%
CHEMBL233 P35372 Mu opioid receptor 89.92% 97.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.61% 96.95%
CHEMBL230 P35354 Cyclooxygenase-2 88.98% 89.63%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.92% 89.05%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.60% 95.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.17% 95.50%
CHEMBL1871 P10275 Androgen Receptor 85.61% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.35% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.87% 97.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.03% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.11% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.86% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.63% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.55% 95.56%
CHEMBL2581 P07339 Cathepsin D 82.23% 98.95%
CHEMBL259 P32245 Melanocortin receptor 4 80.64% 95.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.19% 93.04%

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 73836142
LOTUS LTS0146801
wikiData Q105030791