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(7-Hydroxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl)methyl hexadecanoate

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 6fcc595f-a4c3-49c1-93ef-6b34510e55b8
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(1R,4S,12S,13R,16R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC1(CC23CCC4C5=C(CCC4(C2CCC1C3)C)OC=C5)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC[C@@]1(C[C@]23CC[C@@H]4C5=C(CC[C@]4([C@@H]2CC[C@@H]1C3)C)OC=C5)O
InChI InChI=1S/C36H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h21,24,28,30,32,38H,3-20,22-23,25-27H2,1-2H3/t28-,30-,32+,34-,35-,36-/m1/s1
InChI Key DGPMHJKMSANHDM-XCPWRNKKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O4
Molecular Weight 554.80 g/mol
Exact Mass 554.43351033 g/mol
Topological Polar Surface Area (TPSA) 59.70 Ų
XlogP 11.20
Atomic LogP (AlogP) 9.67
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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DTXSID401002186
[(1R,4S,12S,13R,16R,17S)-17-Hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl hexadecanoate

2D Structure

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2D Structure of (7-Hydroxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl)methyl hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 - 0.7567 75.67%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7460 74.60%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8657 86.57%
P-glycoprotein inhibitior + 0.6129 61.29%
P-glycoprotein substrate + 0.5664 56.64%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8270 82.70%
CYP3A4 inhibition - 0.5070 50.70%
CYP2C9 inhibition - 0.5119 51.19%
CYP2C19 inhibition + 0.5388 53.88%
CYP2D6 inhibition - 0.9118 91.18%
CYP1A2 inhibition - 0.7534 75.34%
CYP2C8 inhibition + 0.7532 75.32%
CYP inhibitory promiscuity - 0.7156 71.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6590 65.90%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.6991 69.91%
Skin corrosion - 0.9510 95.10%
Ames mutagenesis - 0.9170 91.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6023 60.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7324 73.24%
skin sensitisation - 0.8882 88.82%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8849 88.49%
Acute Oral Toxicity (c) III 0.5136 51.36%
Estrogen receptor binding + 0.8481 84.81%
Androgen receptor binding + 0.6525 65.25%
Thyroid receptor binding - 0.6057 60.57%
Glucocorticoid receptor binding + 0.6918 69.18%
Aromatase binding + 0.5512 55.12%
PPAR gamma - 0.4938 49.38%
Honey bee toxicity - 0.8901 89.01%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7475 74.75%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.65% 97.25%
CHEMBL240 Q12809 HERG 96.36% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.07% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.59% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.01% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.90% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.81% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.13% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 89.06% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.51% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.11% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.90% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 87.80% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 86.45% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.12% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.94% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.29% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.39% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.10% 82.69%

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.
Coffea arabica

Cross-Links

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PubChem 133758
LOTUS LTS0126714
wikiData Q105103871