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[3a,8,10a-Trihydroxy-5-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]oxymethyl]-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate

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 f6e1d3aa-2328-4752-b4a7-b76af74039c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [3a,8,10a-trihydroxy-5-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]oxymethyl]-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42O10/c1-21(2)35(42)18-23(4)37(44)29(34(35)47-32(40)15-24-9-7-6-8-10-24)14-26(19-36(43)30(37)11-22(3)33(36)41)20-46-31(39)16-25-12-27(38)17-28(13-25)45-5/h6-14,17,23,29-30,34,38,42-44H,1,15-16,18-20H2,2-5H3
InChI Key DAZVCHHJEVMXLP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O10
Molecular Weight 646.70 g/mol
Exact Mass 646.27779753 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3a,8,10a-Trihydroxy-5-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]oxymethyl]-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-7-yl] 2-phenylacetate

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 - 0.8405 84.05%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6223 62.23%
OATP2B1 inhibitior + 0.5677 56.77%
OATP1B1 inhibitior + 0.8523 85.23%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9721 97.21%
P-glycoprotein inhibitior + 0.8202 82.02%
P-glycoprotein substrate + 0.5829 58.29%
CYP3A4 substrate + 0.7111 71.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8744 87.44%
CYP3A4 inhibition - 0.6512 65.12%
CYP2C9 inhibition - 0.6527 65.27%
CYP2C19 inhibition - 0.7204 72.04%
CYP2D6 inhibition - 0.9293 92.93%
CYP1A2 inhibition - 0.7063 70.63%
CYP2C8 inhibition + 0.7383 73.83%
CYP inhibitory promiscuity - 0.8162 81.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6713 67.13%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.6802 68.02%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7848 78.48%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5580 55.80%
skin sensitisation - 0.8044 80.44%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6397 63.97%
Acute Oral Toxicity (c) III 0.4355 43.55%
Estrogen receptor binding + 0.8610 86.10%
Androgen receptor binding + 0.7276 72.76%
Thyroid receptor binding + 0.6312 63.12%
Glucocorticoid receptor binding + 0.8459 84.59%
Aromatase binding + 0.6252 62.52%
PPAR gamma + 0.7413 74.13%
Honey bee toxicity - 0.7316 73.16%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.31% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.17% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.76% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.79% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.19% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.13% 97.14%
CHEMBL4208 P20618 Proteasome component C5 89.70% 90.00%
CHEMBL2535 P11166 Glucose transporter 88.44% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.19% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.03% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.39% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.27% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.55% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.42% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.00% 99.15%
CHEMBL1902 P62942 FK506-binding protein 1A 85.99% 97.05%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.77% 92.67%
CHEMBL4794 Q8NER1 Vanilloid receptor 85.34% 98.97%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 83.46% 95.55%
CHEMBL3401 O75469 Pregnane X receptor 83.12% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.58% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.49% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.09% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.49% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.40% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.62% 97.09%

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.
Euphorbia resinifera

Cross-Links

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PubChem 78173275
LOTUS LTS0241597
wikiData Q104974159