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[(1S,2S,3R,8S,10S,11S,15R,16R)-3-acetyloxy-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-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 5cac0902-3939-4e86-acf0-1dd947b851df
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,2S,3R,8S,10S,11S,15R,16R)-3-acetyloxy-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(OC(=O)CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(C(OC5)(C)C)O)O)C)C)OC(=O)C)(C)C
SMILES (Isomeric) CC(=O)O[C@H]1C[C@H]2[C@]([C@H]3[C@]1(C4=CC[C@@H]([C@]4(CC3)C)[C@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C)([C@@H](CC(=O)OC2(C)C)OC(=O)C)C
InChI InChI=1S/C34H52O9/c1-18(35)41-26-15-25-30(3,4)43-28(38)16-27(42-19(2)36)34(25,9)24-12-13-32(7)21(10-11-23(32)33(24,26)8)20-14-22(37)29(39)31(5,6)40-17-20/h11,20-22,24-27,29,37,39H,10,12-17H2,1-9H3/t20-,21+,22+,24+,25+,26-,27+,29-,32+,33+,34-/m0/s1
InChI Key KNZFVNRFWABEQC-SBJPKUQASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O9
Molecular Weight 604.80 g/mol
Exact Mass 604.36113323 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,8S,10S,11S,15R,16R)-3-acetyloxy-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-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 + 0.9776 97.76%
Caco-2 - 0.7869 78.69%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8762 87.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.6729 67.29%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate - 0.5453 54.53%
CYP3A4 substrate + 0.7336 73.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.8368 83.68%
CYP2C9 inhibition - 0.6711 67.11%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.9512 95.12%
CYP1A2 inhibition - 0.8587 85.87%
CYP2C8 inhibition + 0.6677 66.77%
CYP inhibitory promiscuity - 0.9555 95.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5017 50.17%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9270 92.70%
Skin irritation + 0.4923 49.23%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4241 42.41%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5621 56.21%
skin sensitisation - 0.8839 88.39%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6230 62.30%
Acute Oral Toxicity (c) I 0.4848 48.48%
Estrogen receptor binding + 0.7509 75.09%
Androgen receptor binding + 0.7134 71.34%
Thyroid receptor binding - 0.4889 48.89%
Glucocorticoid receptor binding + 0.7840 78.40%
Aromatase binding + 0.6825 68.25%
PPAR gamma + 0.6849 68.49%
Honey bee toxicity - 0.6707 67.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9942 99.42%

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 96.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.64% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.29% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.48% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.58% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.07% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.00% 89.00%
CHEMBL325 Q13547 Histone deacetylase 1 88.02% 95.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.00% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.95% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.47% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.11% 99.23%
CHEMBL5028 O14672 ADAM10 85.23% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.22% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.51% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.16% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 82.52% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.08% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.66% 95.89%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.06% 88.84%

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.
Luvunga sarmentosa

Cross-Links

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PubChem 162861956
LOTUS LTS0254093
wikiData Q105143691