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(1S,3R,6R,7R,10S,11S,13R,14S,15S,17S)-6,14,15-trihydroxy-9,9,17-trimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20,21-tetraoxahexacyclo[13.4.1.111,14.01,13.03,7.03,10]henicosan-5-one

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 43b85661-3a25-4dfc-b936-7fe3ddcac175
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
IUPAC Name (1S,3R,6R,7R,10S,11S,13R,14S,15S,17S)-6,14,15-trihydroxy-9,9,17-trimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20,21-tetraoxahexacyclo[13.4.1.111,14.01,13.03,7.03,10]henicosan-5-one
SMILES (Canonical) CC1=CC(=CC(C)C(=O)C2(CCC34CC56C(C7CC3C(O7)(C(C2)(O4)O)O)C(OC5C(C(=O)O6)O)(C)C)C)OC1=O
SMILES (Isomeric) CC1=C/C(=C/[C@H](C)C(=O)[C@]2(CC[C@]34C[C@@]56[C@@H]([C@@H]7C[C@H]3[C@](O7)([C@](C2)(O4)O)O)C(O[C@@H]5[C@H](C(=O)O6)O)(C)C)C)/OC1=O
InChI InChI=1S/C29H36O11/c1-13(8-15-9-14(2)22(32)36-15)20(31)25(5)6-7-26-12-27-19(24(3,4)38-21(27)18(30)23(33)39-27)16-10-17(26)29(35,37-16)28(34,11-25)40-26/h8-9,13,16-19,21,30,34-35H,6-7,10-12H2,1-5H3/b15-8-/t13-,16-,17+,18+,19-,21+,25-,26-,27+,28-,29-/m0/s1
InChI Key ODNBCUGTIYPOAI-FRVODWAFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O11
Molecular Weight 560.60 g/mol
Exact Mass 560.22576196 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6R,7R,10S,11S,13R,14S,15S,17S)-6,14,15-trihydroxy-9,9,17-trimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20,21-tetraoxahexacyclo[13.4.1.111,14.01,13.03,7.03,10]henicosan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9578 95.78%
Caco-2 - 0.7889 78.89%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6304 63.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8274 82.74%
OATP1B3 inhibitior + 0.8958 89.58%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior + 0.8513 85.13%
P-glycoprotein inhibitior + 0.6504 65.04%
P-glycoprotein substrate + 0.6650 66.50%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8808 88.08%
CYP3A4 inhibition - 0.6459 64.59%
CYP2C9 inhibition - 0.6135 61.35%
CYP2C19 inhibition - 0.6878 68.78%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.5569 55.69%
CYP2C8 inhibition + 0.6468 64.68%
CYP inhibitory promiscuity - 0.9769 97.69%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4596 45.96%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9253 92.53%
Skin irritation + 0.5394 53.94%
Skin corrosion - 0.8980 89.80%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5081 50.81%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7993 79.93%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8392 83.92%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6939 69.39%
Acute Oral Toxicity (c) I 0.3146 31.46%
Estrogen receptor binding + 0.7404 74.04%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding + 0.5138 51.38%
Glucocorticoid receptor binding + 0.7210 72.10%
Aromatase binding + 0.7517 75.17%
PPAR gamma + 0.6739 67.39%
Honey bee toxicity - 0.7326 73.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9798 97.98%

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 97.99% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.74% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 94.15% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.69% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.88% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.19% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.85% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.09% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.46% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.77% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.56% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.64% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.04% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.44% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.17% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.06% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 81.82% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.75% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.37% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.37% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.36% 95.89%

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 neglecta

Cross-Links

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PubChem 72714923
NPASS NPC22542