2-[4,5-dihydroxy-2-[5-[2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

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Internal ID db96b930-674e-4358-a70d-e6a1cb3acc46
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2-[4,5-dihydroxy-2-[5-[2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(CCC3C4(CCCC(C4CCC3(C)O)(C)CO)C)C=C)C)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(CCC3C4(CCCC(C4CCC3(C)O)(C)CO)C)C=C)C)O)O)O)O)O
InChI InChI=1S/C32H56O11/c1-8-30(5,14-10-20-31(6)13-9-12-29(4,16-33)19(31)11-15-32(20,7)39)43-28-26(24(37)22(35)18(3)41-28)42-27-25(38)23(36)21(34)17(2)40-27/h8,17-28,33-39H,1,9-16H2,2-7H3
InChI Key NCZCGOGOVSPXMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56O11
Molecular Weight 616.80 g/mol
Exact Mass 616.38226260 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-dihydroxy-2-[5-[2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-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 - 0.4822 48.22%
Caco-2 - 0.8468 84.68%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6297 62.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.8300 83.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.7930 79.30%
P-glycoprotein inhibitior + 0.6558 65.58%
P-glycoprotein substrate - 0.6197 61.97%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.8322 83.22%
CYP2C9 inhibition - 0.9132 91.32%
CYP2C19 inhibition - 0.8843 88.43%
CYP2D6 inhibition - 0.9584 95.84%
CYP1A2 inhibition - 0.8797 87.97%
CYP2C8 inhibition + 0.6361 63.61%
CYP inhibitory promiscuity - 0.9672 96.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7178 71.78%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.6058 60.58%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8199 81.99%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7297 72.97%
skin sensitisation - 0.9210 92.10%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8706 87.06%
Acute Oral Toxicity (c) III 0.4104 41.04%
Estrogen receptor binding + 0.6041 60.41%
Androgen receptor binding + 0.5883 58.83%
Thyroid receptor binding - 0.5726 57.26%
Glucocorticoid receptor binding + 0.5830 58.30%
Aromatase binding + 0.6594 65.94%
PPAR gamma + 0.5909 59.09%
Honey bee toxicity - 0.6888 68.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9297 92.97%

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 99.38% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.85% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 96.50% 95.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.02% 96.61%
CHEMBL206 P03372 Estrogen receptor alpha 94.38% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.49% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 92.44% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.43% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 91.04% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 90.66% 92.97%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.41% 97.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.29% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.12% 97.09%
CHEMBL233 P35372 Mu opioid receptor 90.10% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 89.98% 95.93%
CHEMBL2581 P07339 Cathepsin D 88.69% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.42% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.46% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.91% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.39% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 86.15% 95.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.74% 95.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.34% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.67% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.97% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.55% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.40% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.24% 97.31%
CHEMBL237 P41145 Kappa opioid receptor 81.74% 98.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.48% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.27% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 81.16% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.77% 97.14%
CHEMBL1977 P11473 Vitamin D receptor 80.44% 99.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.26% 92.62%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.13% 98.46%

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.
Sticherus quadripartitus

Cross-Links

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PubChem 162881994
LOTUS LTS0220386
wikiData Q105177451