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[(1S,6R,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate

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 5388f3f4-3763-46d3-90a8-2988eb572f19
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters
IUPAC Name [(1S,6R,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27?,28?,30?,32-,35-,36-,37?/m1/s1
InChI Key HNUDFMQYCDPTHE-NGBRNXDHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O8
Molecular Weight 630.80 g/mol
Exact Mass 630.41316880 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,6R,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9816 98.16%
Caco-2 - 0.7994 79.94%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7776 77.76%
OATP2B1 inhibitior - 0.5764 57.64%
OATP1B1 inhibitior + 0.8168 81.68%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6275 62.75%
BSEP inhibitior + 0.9537 95.37%
P-glycoprotein inhibitior + 0.8190 81.90%
P-glycoprotein substrate + 0.6521 65.21%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9180 91.80%
CYP3A4 inhibition - 0.6727 67.27%
CYP2C9 inhibition + 0.8939 89.39%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.5930 59.30%
CYP inhibitory promiscuity - 0.8148 81.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9151 91.51%
Skin irritation + 0.4927 49.27%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5390 53.90%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.8776 87.76%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8355 83.55%
Acute Oral Toxicity (c) III 0.4712 47.12%
Estrogen receptor binding + 0.7650 76.50%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding - 0.5368 53.68%
Glucocorticoid receptor binding + 0.7466 74.66%
Aromatase binding + 0.7101 71.01%
PPAR gamma + 0.6357 63.57%
Honey bee toxicity - 0.8461 84.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6626 66.26%
Fish aquatic toxicity + 0.9894 98.94%

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
CHEMBL299 P17252 Protein kinase C alpha 99.55% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 99.35% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.15% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL3045 P05771 Protein kinase C beta 93.77% 97.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.24% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.26% 85.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.44% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 90.54% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.40% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.27% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.61% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.78% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.67% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.13% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.74% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.69% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.59% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.56% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.41% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.65% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.74% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.33% 92.86%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.44% 93.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.40% 94.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.75% 91.81%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.51% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.09% 96.90%

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.
Croton tiglium

Cross-Links

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PubChem 162903443
LOTUS LTS0024020
wikiData Q105031066