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[(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] 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 c78e6003-6d6a-469e-9c97-e96abb452145
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] acetate
SMILES (Canonical) CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(C(CC6C(OC7C6(C4O)OC(=O)C7)(C)C)O)C(=O)C3(O5)O)C)OC(=O)C
SMILES (Isomeric) C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H]([C@H](C[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)O)C(=O)[C@@]3(O5)O)C)OC(=O)C
InChI InChI=1S/C31H42O12/c1-12-9-16(40-25(12)36)22(39-14(3)32)13(2)20-23-28(20,6)7-8-29-21(24(35)31(23,38)43-29)15(33)10-17-27(4,5)41-18-11-19(34)42-30(17,18)26(29)37/h12-13,15-18,20-23,26,33,37-38H,7-11H2,1-6H3/t12-,13+,15+,16+,17+,18-,20-,21+,22+,23+,26+,28-,29-,30-,31-/m1/s1
InChI Key QVUWMLDZOFOLOE-GBSFDMTRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O12
Molecular Weight 606.70 g/mol
Exact Mass 606.26762677 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9414 94.14%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6328 63.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8035 80.35%
OATP1B3 inhibitior + 0.8411 84.11%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.7942 79.42%
P-glycoprotein inhibitior + 0.7286 72.86%
P-glycoprotein substrate + 0.7229 72.29%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.6457 64.57%
CYP2C9 inhibition - 0.7317 73.17%
CYP2C19 inhibition - 0.7845 78.45%
CYP2D6 inhibition - 0.9554 95.54%
CYP1A2 inhibition - 0.6790 67.90%
CYP2C8 inhibition + 0.7311 73.11%
CYP inhibitory promiscuity - 0.9758 97.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5572 55.72%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9217 92.17%
Skin irritation - 0.6166 61.66%
Skin corrosion - 0.8418 84.18%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4241 42.41%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7590 75.90%
Acute Oral Toxicity (c) III 0.3233 32.33%
Estrogen receptor binding + 0.7097 70.97%
Androgen receptor binding + 0.7471 74.71%
Thyroid receptor binding - 0.5636 56.36%
Glucocorticoid receptor binding + 0.7035 70.35%
Aromatase binding + 0.6938 69.38%
PPAR gamma + 0.6609 66.09%
Honey bee toxicity - 0.6612 66.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8612 86.12%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.42% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.46% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.14% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.62% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.72% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.40% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.69% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 86.55% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 85.92% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.20% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.16% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.80% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.25% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 83.08% 94.75%
CHEMBL5028 O14672 ADAM10 82.83% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.05% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 81.84% 97.05%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.73% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.82% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.15% 96.61%

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.
Schisandra propinqua

Cross-Links

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PubChem 163031534
LOTUS LTS0181971
wikiData Q105228930