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12-Hydroxy-8-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-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 a72149d8-fbe4-4a94-8c3d-3ade334f84b4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 12-hydroxy-8-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(CO8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(CO8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O
InChI InChI=1S/C41H62O15/c1-19-36(44)28(46-6)15-33(50-19)55-37-20(2)51-31(14-27(37)43)56-38-21(3)52-32(16-29(38)47-7)53-24-10-11-40(4)23(12-24)13-26(42)34-25(40)9-8-22-17-48-41(5)35(22)30(18-49-41)54-39(34)45/h13,17,19-21,24-38,42-44H,8-12,14-16,18H2,1-7H3
InChI Key AAFWYAODWHKZTF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O15
Molecular Weight 794.90 g/mol
Exact Mass 794.40887127 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Hydroxy-8-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9799 97.99%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8379 83.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8428 84.28%
OATP1B3 inhibitior + 0.9711 97.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9395 93.95%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.7363 73.63%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.8680 86.80%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.9410 94.10%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.8486 84.86%
CYP2C8 inhibition + 0.5476 54.76%
CYP inhibitory promiscuity - 0.9355 93.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4327 43.27%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9172 91.72%
Skin irritation + 0.5684 56.84%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7581 75.81%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5677 56.77%
skin sensitisation - 0.9054 90.54%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6593 65.93%
Acute Oral Toxicity (c) I 0.5461 54.61%
Estrogen receptor binding + 0.8187 81.87%
Androgen receptor binding + 0.7208 72.08%
Thyroid receptor binding - 0.5477 54.77%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.6686 66.86%
PPAR gamma + 0.7721 77.21%
Honey bee toxicity - 0.6274 62.74%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9511 95.11%

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 98.76% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.46% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.26% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.74% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.62% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.30% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.79% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.99% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.84% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.61% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.87% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 84.97% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.79% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.46% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.45% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.51% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.16% 97.33%
CHEMBL1902 P62942 FK506-binding protein 1A 82.75% 97.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.67% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.09% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.07% 100.00%

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.
Vincetoxicum paniculatum

Cross-Links

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PubChem 176142
LOTUS LTS0069051
wikiData Q105091137