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[(1S,2S,5S,8R,11R,12R)-2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-5-yl] (1S,2S,5R,6R,8S,11R,12R)-6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-6-carboxylate

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 72c5afdf-96fd-44d7-bc13-038389e5c568
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(1S,2S,5S,8R,11R,12R)-2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-5-yl] (1S,2S,5R,6R,8S,11R,12R)-6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-6-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H52O8/c1-23-27(41)36-17-10-26-32(3)12-7-14-40(26,48-29(32)43)34(36,5)18-19-37(23,22-36)46-30(44)38(45)21-35-16-9-25-31(2)11-6-13-39(25,47-28(31)42)33(35,4)15-8-24(38)20-35/h24-26,45H,1,6-22H2,2-5H3/t24-,25-,26-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+/m1/s1
InChI Key YECCQPBETSFSNY-XWSNBVIWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O8
Molecular Weight 660.80 g/mol
Exact Mass 660.36621861 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.30
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,5S,8R,11R,12R)-2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-5-yl] (1S,2S,5R,6R,8S,11R,12R)-6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-6-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9845 98.45%
Caco-2 - 0.8012 80.12%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7360 73.60%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior - 0.2899 28.99%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6374 63.74%
BSEP inhibitior + 0.9264 92.64%
P-glycoprotein inhibitior + 0.7672 76.72%
P-glycoprotein substrate - 0.6160 61.60%
CYP3A4 substrate + 0.7007 70.07%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.5353 53.53%
CYP2C9 inhibition - 0.7527 75.27%
CYP2C19 inhibition - 0.7436 74.36%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.6499 64.99%
CYP2C8 inhibition + 0.5832 58.32%
CYP inhibitory promiscuity - 0.9465 94.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5018 50.18%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9016 90.16%
Skin irritation + 0.6063 60.63%
Skin corrosion - 0.9007 90.07%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3913 39.13%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5074 50.74%
skin sensitisation - 0.8447 84.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5665 56.65%
Acute Oral Toxicity (c) I 0.2787 27.87%
Estrogen receptor binding + 0.7127 71.27%
Androgen receptor binding + 0.7694 76.94%
Thyroid receptor binding + 0.5360 53.60%
Glucocorticoid receptor binding + 0.7428 74.28%
Aromatase binding + 0.6911 69.11%
PPAR gamma + 0.5938 59.38%
Honey bee toxicity - 0.8465 84.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6150 61.50%
Fish aquatic toxicity + 0.9954 99.54%

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 96.03% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.20% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.85% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.32% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.29% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.26% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.60% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.17% 91.07%
CHEMBL2581 P07339 Cathepsin D 84.79% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.70% 85.14%
CHEMBL259 P32245 Melanocortin receptor 4 83.32% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.29% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.95% 96.38%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.35% 90.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.92% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.91% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.87% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.43% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.19% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.24% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.08% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.00% 95.50%

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.
Parinari campestris

Cross-Links

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PubChem 162930626
LOTUS LTS0242624
wikiData Q105347152