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[4,5-dihydroxy-2-[(7-hydroxy-4,8,11b-trimethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

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 096ed0ae-c010-4d19-8c31-ed3da92a0be4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [4,5-dihydroxy-2-[(7-hydroxy-4,8,11b-trimethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O13/c1-16-25-20(46-31(16)41)13-19-18(26(25)37)7-8-24-34(2,9-6-10-35(19,24)3)15-45-33-30(29(40)28(39)23(14-36)47-33)48-32(42)17-11-21(43-4)27(38)22(12-17)44-5/h11-12,20,23-24,26,28-30,33,36-40H,6-10,13-15H2,1-5H3
InChI Key SKMXIFVDKPBRPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O13
Molecular Weight 674.70 g/mol
Exact Mass 674.29384152 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-dihydroxy-2-[(7-hydroxy-4,8,11b-trimethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl)methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8696 86.96%
Caco-2 - 0.8532 85.32%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8105 81.05%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.7131 71.31%
OATP1B3 inhibitior + 0.8767 87.67%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6696 66.96%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.5605 56.05%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8664 86.64%
CYP3A4 inhibition - 0.8603 86.03%
CYP2C9 inhibition - 0.8741 87.41%
CYP2C19 inhibition - 0.8515 85.15%
CYP2D6 inhibition - 0.9310 93.10%
CYP1A2 inhibition - 0.7707 77.07%
CYP2C8 inhibition + 0.7905 79.05%
CYP inhibitory promiscuity - 0.8669 86.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.6867 68.67%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6819 68.19%
Human Ether-a-go-go-Related Gene inhibition - 0.4404 44.04%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8981 89.81%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9430 94.30%
Acute Oral Toxicity (c) I 0.5162 51.62%
Estrogen receptor binding + 0.7988 79.88%
Androgen receptor binding + 0.6869 68.69%
Thyroid receptor binding - 0.5152 51.52%
Glucocorticoid receptor binding + 0.7595 75.95%
Aromatase binding + 0.7399 73.99%
PPAR gamma + 0.6963 69.63%
Honey bee toxicity - 0.7486 74.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6333 63.33%
Fish aquatic toxicity + 0.9876 98.76%

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 99.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.18% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.76% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.45% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.06% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 89.78% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.35% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.18% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.21% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.41% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.30% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.89% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.18% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.81% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.38% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.70% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.89% 82.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.04% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 80.99% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.91% 97.14%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.70% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.66% 91.19%

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.
Phlogacanthus curviflorus

Cross-Links

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PubChem 72951060
LOTUS LTS0029049
wikiData Q105254928