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[(9R,13S,16R,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate

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 ee0d0c99-2747-4e0c-8c6c-8de9ef7c02be
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(9R,13S,16R,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CCC3(C2(C(CC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)OC(=O)C)C)C
SMILES (Isomeric) CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2([C@H](CC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)OC(=O)C)C)C
InChI InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)23-14-15-31(6)25-11-10-24-21(9-13-28(34)38-30(24,4)5)16-22(25)17-27(32(23,31)7)36-20(3)33/h8-9,13,16,19,23-24,26-27H,10-12,14-15,17H2,1-7H3/t19-,23+,24+,26+,27-,31-,32-/m0/s1
InChI Key CQMNBAQXESFULW-KYQDYEABSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H42O6
Molecular Weight 522.70 g/mol
Exact Mass 522.29813906 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(9R,13S,16R,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.6589 65.89%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8103 81.03%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.7652 76.52%
OATP1B3 inhibitior + 0.8634 86.34%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9679 96.79%
P-glycoprotein inhibitior + 0.9003 90.03%
P-glycoprotein substrate + 0.5661 56.61%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9139 91.39%
CYP3A4 inhibition - 0.7913 79.13%
CYP2C9 inhibition - 0.8467 84.67%
CYP2C19 inhibition - 0.8993 89.93%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8073 80.73%
CYP2C8 inhibition + 0.6434 64.34%
CYP inhibitory promiscuity - 0.8968 89.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6470 64.70%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.5372 53.72%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7955 79.55%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7108 71.08%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7704 77.04%
Acute Oral Toxicity (c) III 0.6339 63.39%
Estrogen receptor binding + 0.8281 82.81%
Androgen receptor binding + 0.7394 73.94%
Thyroid receptor binding + 0.6051 60.51%
Glucocorticoid receptor binding + 0.8834 88.34%
Aromatase binding + 0.8039 80.39%
PPAR gamma + 0.6876 68.76%
Honey bee toxicity - 0.7458 74.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9950 99.50%

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 98.36% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.94% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.87% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.92% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.38% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.94% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.74% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.19% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.15% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.03% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.63% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.31% 94.80%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.03% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.39% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.99% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.95% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.66% 93.00%
CHEMBL5028 O14672 ADAM10 80.89% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.19% 94.00%

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.
Kadsura heteroclita

Cross-Links

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PubChem 162915107
LOTUS LTS0137153
wikiData Q104968137