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(2R,3S,4R,5R)-2-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxane-3,4,5-triol

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 d791cdce-d43b-40d2-bb87-9adc670a9b44
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
IUPAC Name (2R,3S,4R,5R)-2-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1(CC(CC2(C1CCC3C24CCC(C(C3)C4)(C)OC5C(C(C(CO5)O)O)O)C)O)C
SMILES (Isomeric) C[C@@]1(CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(C[C@H](CC4(C)C)O)C)O[C@@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O
InChI InChI=1S/C25H42O6/c1-22(2)11-16(26)12-23(3)18(22)6-5-14-9-15-10-25(14,23)8-7-24(15,4)31-21-20(29)19(28)17(27)13-30-21/h14-21,26-29H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,23-,24-,25+/m0/s1
InChI Key DHEDLLKHIIIWOD-KTULUYSUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H42O6
Molecular Weight 438.60 g/mol
Exact Mass 438.29813906 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.60
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4R,5R)-2-[[(1R,2S,4S,7S,10S,12S,13S)-4-hydroxy-2,6,6,13-tetramethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]oxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7315 73.15%
Caco-2 - 0.7255 72.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6340 63.40%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8998 89.98%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8042 80.42%
BSEP inhibitior - 0.8599 85.99%
P-glycoprotein inhibitior - 0.7407 74.07%
P-glycoprotein substrate - 0.5795 57.95%
CYP3A4 substrate + 0.7069 70.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8119 81.19%
CYP3A4 inhibition - 0.9314 93.14%
CYP2C9 inhibition - 0.8094 80.94%
CYP2C19 inhibition - 0.8317 83.17%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.7830 78.30%
CYP2C8 inhibition + 0.4470 44.70%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7013 70.13%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.6664 66.64%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5715 57.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4524 45.24%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8981 89.81%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9062 90.62%
Acute Oral Toxicity (c) III 0.3741 37.41%
Estrogen receptor binding + 0.6890 68.90%
Androgen receptor binding + 0.5935 59.35%
Thyroid receptor binding + 0.6495 64.95%
Glucocorticoid receptor binding + 0.6726 67.26%
Aromatase binding + 0.7648 76.48%
PPAR gamma - 0.5442 54.42%
Honey bee toxicity - 0.6482 64.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5966 59.66%
Fish aquatic toxicity + 0.9100 91.00%

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 96.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.41% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.51% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.72% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 87.62% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.56% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.69% 82.69%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.28% 83.57%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.23% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.41% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.24% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.17% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.50% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.11% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.02% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.43% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.36% 96.38%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.87% 92.86%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.75% 94.01%

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 162945879
LOTUS LTS0100925
wikiData Q104979921