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(13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(3-hydroxy-5-methoxyphenyl)acetate

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 27d3d230-4943-44bc-84c9-f3281c476d53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name (13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(3-hydroxy-5-methoxyphenyl)acetate
SMILES (Canonical) CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=CC(=C6)OC)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
SMILES (Isomeric) CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=CC(=C6)OC)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-29(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)11-22(3)32(34)40)20-43-31(39)15-25-12-27(38)16-28(13-25)42-5/h6-14,16,23,29-30,33,38,41H,1,15,17-20H2,2-5H3
InChI Key IKYCZSUNGFRBJS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40O9
Molecular Weight 628.70 g/mol
Exact Mass 628.26723285 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(3-hydroxy-5-methoxyphenyl)acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9692 96.92%
Caco-2 - 0.8227 82.27%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7014 70.14%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9011 90.11%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9885 98.85%
P-glycoprotein inhibitior + 0.8518 85.18%
P-glycoprotein substrate + 0.6203 62.03%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition + 0.7098 70.98%
CYP2C9 inhibition - 0.8061 80.61%
CYP2C19 inhibition - 0.7672 76.72%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.7348 73.48%
CYP2C8 inhibition + 0.7615 76.15%
CYP inhibitory promiscuity - 0.7709 77.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5161 51.61%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.6837 68.37%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8063 80.63%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5420 54.20%
skin sensitisation - 0.8128 81.28%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5916 59.16%
Acute Oral Toxicity (c) I 0.5092 50.92%
Estrogen receptor binding + 0.8504 85.04%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding + 0.6448 64.48%
Glucocorticoid receptor binding + 0.8470 84.70%
Aromatase binding + 0.6518 65.18%
PPAR gamma + 0.7281 72.81%
Honey bee toxicity - 0.7007 70.07%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.89% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.07% 95.56%
CHEMBL4794 Q8NER1 Vanilloid receptor 95.61% 98.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.79% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.65% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.07% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.77% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.87% 92.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.20% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 86.69% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.65% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.57% 97.14%
CHEMBL4208 P20618 Proteasome component C5 85.77% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.51% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.09% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.69% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.20% 94.45%
CHEMBL240 Q12809 HERG 84.01% 89.76%
CHEMBL3401 O75469 Pregnane X receptor 83.37% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.62% 99.15%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.58% 93.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.48% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.83% 94.62%

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
Hypericum japonicum

Cross-Links

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PubChem 5147932
LOTUS LTS0062909
wikiData Q105322029