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[(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 4-methoxybenzoate

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 b3ffe8e8-e60c-464f-bcdd-2352653d85c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
IUPAC Name [(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 4-methoxybenzoate
SMILES (Canonical) CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)COC(=O)C5=CC=C(C=C5)OC)O)C)O)OC(=O)C
SMILES (Isomeric) C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C5=CC=C(C=C5)OC)O)C)O)OC(=O)C
InChI InChI=1S/C30H36O8/c1-16-11-23-28(34,25(16)32)14-19(15-37-26(33)20-7-9-21(36-6)10-8-20)12-22-24-27(4,5)29(24,38-18(3)31)13-17(2)30(22,23)35/h7-12,17,22-24,34-35H,13-15H2,1-6H3/t17-,22+,23-,24-,28-,29+,30-/m1/s1
InChI Key VZTYCOZKQWHNRH-NVAWVSNDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H36O8
Molecular Weight 524.60 g/mol
Exact Mass 524.24101810 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.7692 76.92%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6323 63.23%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.8813 88.13%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9188 91.88%
P-glycoprotein inhibitior + 0.8069 80.69%
P-glycoprotein substrate + 0.5135 51.35%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8904 89.04%
CYP3A4 inhibition - 0.7931 79.31%
CYP2C9 inhibition + 0.5726 57.26%
CYP2C19 inhibition - 0.6852 68.52%
CYP2D6 inhibition - 0.8947 89.47%
CYP1A2 inhibition - 0.6132 61.32%
CYP2C8 inhibition + 0.6880 68.80%
CYP inhibitory promiscuity - 0.6822 68.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6422 64.22%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7085 70.85%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5783 57.83%
skin sensitisation - 0.7562 75.62%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4755 47.55%
Acute Oral Toxicity (c) III 0.4211 42.11%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.7561 75.61%
Thyroid receptor binding + 0.6783 67.83%
Glucocorticoid receptor binding + 0.8011 80.11%
Aromatase binding + 0.7401 74.01%
PPAR gamma + 0.7189 71.89%
Honey bee toxicity - 0.8006 80.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9934 99.34%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL4208 P20618 Proteasome component C5 96.40% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.26% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.64% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.42% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.22% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.62% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.32% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.23% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.55% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.57% 93.99%
CHEMBL2581 P07339 Cathepsin D 84.02% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.17% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.89% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 82.54% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 82.47% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.73% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.27% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.28% 99.23%

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 cornigera

Cross-Links

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PubChem 24812994
NPASS NPC159692
LOTUS LTS0207943
wikiData Q105299990