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[6-Acetyloxy-5-hydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate

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 1353cc86-a12c-4660-b7ff-084f9a71d7a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [6-acetyloxy-5-hydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H49N3O10/c1-23-21-44-24(2)19-31-35(43(31,4)5)30(37(44)52)20-26(22-49)39(57-25(3)50)45(44,56)38(23)58-42(55)27-13-8-10-16-32(27)46-41(54)29-15-12-18-34(51)36(29)47-40(53)28-14-9-11-17-33(28)48(6)7/h8-18,20-21,24,30-31,35,38-39,49,51,56H,19,22H2,1-7H3,(H,46,54)(H,47,53)
InChI Key YDFJPDIIZZEIAJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H49N3O10
Molecular Weight 791.90 g/mol
Exact Mass 791.34179477 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Acetyloxy-5-hydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7017 70.17%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5586 55.86%
OATP2B1 inhibitior + 0.5665 56.65%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.7900 79.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9707 97.07%
P-glycoprotein inhibitior + 0.7809 78.09%
P-glycoprotein substrate + 0.8771 87.71%
CYP3A4 substrate + 0.7532 75.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.8066 80.66%
CYP2C9 inhibition - 0.7652 76.52%
CYP2C19 inhibition - 0.7645 76.45%
CYP2D6 inhibition - 0.8745 87.45%
CYP1A2 inhibition - 0.7532 75.32%
CYP2C8 inhibition + 0.7602 76.02%
CYP inhibitory promiscuity - 0.5353 53.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6643 66.43%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7834 78.34%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6320 63.20%
skin sensitisation - 0.8487 84.87%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7018 70.18%
Acute Oral Toxicity (c) III 0.6399 63.99%
Estrogen receptor binding + 0.8353 83.53%
Androgen receptor binding + 0.7713 77.13%
Thyroid receptor binding + 0.6646 66.46%
Glucocorticoid receptor binding + 0.7423 74.23%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.7974 79.74%
Honey bee toxicity - 0.6016 60.16%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9967 99.67%

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
CHEMBL1914 P06276 Butyrylcholinesterase 99.98% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 99.60% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.19% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.24% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 93.45% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.71% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.52% 99.23%
CHEMBL240 Q12809 HERG 88.55% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.44% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.30% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.39% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.14% 94.00%
CHEMBL5028 O14672 ADAM10 86.63% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.59% 97.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.77% 96.67%
CHEMBL2034 P04150 Glucocorticoid receptor 81.26% 94.82%
CHEMBL2535 P11166 Glucose transporter 81.17% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.56% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.44% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.09% 94.73%

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 milii

Cross-Links

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PubChem 162884878
LOTUS LTS0087724
wikiData Q105346703