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6,8-Dihydroxy-5-[6-hydroxy-6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one

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 a8213479-4185-49f6-88f7-f9baa9b878f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 6,8-dihydroxy-5-[6-hydroxy-6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILES (Canonical) CC1CC2=C(C(=CC(=C2C(=O)O1)O)O)CC=C(C)CCC(C3(CCC(O3)C(C)(C)O)C)O
SMILES (Isomeric) CC1CC2=C(C(=CC(=C2C(=O)O1)O)O)CC=C(C)CCC(C3(CCC(O3)C(C)(C)O)C)O
InChI InChI=1S/C25H36O7/c1-14(7-9-20(28)25(5)11-10-21(32-25)24(3,4)30)6-8-16-17-12-15(2)31-23(29)22(17)19(27)13-18(16)26/h6,13,15,20-21,26-28,30H,7-12H2,1-5H3
InChI Key LOGCDVOTLLOBOP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O7
Molecular Weight 448.50 g/mol
Exact Mass 448.24610348 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,8-Dihydroxy-5-[6-hydroxy-6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 - 0.6375 63.75%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7059 70.59%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.8024 80.24%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6618 66.18%
P-glycoprotein inhibitior - 0.4895 48.95%
P-glycoprotein substrate + 0.5770 57.70%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 0.5650 56.50%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.6640 66.40%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.7219 72.19%
CYP2D6 inhibition - 0.8877 88.77%
CYP1A2 inhibition - 0.5863 58.63%
CYP2C8 inhibition + 0.4797 47.97%
CYP inhibitory promiscuity - 0.7187 71.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5052 50.52%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.5571 55.71%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6910 69.10%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8791 87.91%
Acute Oral Toxicity (c) I 0.5488 54.88%
Estrogen receptor binding + 0.7720 77.20%
Androgen receptor binding + 0.6650 66.50%
Thyroid receptor binding + 0.6730 67.30%
Glucocorticoid receptor binding + 0.7407 74.07%
Aromatase binding + 0.6932 69.32%
PPAR gamma + 0.7436 74.36%
Honey bee toxicity - 0.7690 76.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9948 99.48%

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 99.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.18% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.60% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 94.15% 94.73%
CHEMBL233 P35372 Mu opioid receptor 93.06% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.49% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.74% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.13% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 87.90% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.23% 99.23%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.90% 80.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.32% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.24% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.24% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 84.09% 97.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.48% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.18% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.90% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.45% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.20% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.18% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.86% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.81% 96.90%
CHEMBL2535 P11166 Glucose transporter 80.55% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.39% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.24% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.20% 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 162815903
LOTUS LTS0037196
wikiData Q105154696