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7-hydroxy-6-[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-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid

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 26de9b93-1b19-4882-baec-159a3f3cfbb4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 7-hydroxy-6-[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-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CC5=CCC(C(C5(CC4O)C)CCC(=O)C6=C(OC=C6)C)C(=O)O)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CC5=CCC(C(C5(CC4O)C)CCC(=O)C6=C(OC=C6)C)C(=O)O)C)C)OC)O
InChI InChI=1S/C40H60O15/c1-19-24(12-13-49-19)27(41)11-10-26-25(39(45)46)9-8-23-14-30(29(43)18-40(23,26)5)53-34-17-32(48-7)38(22(4)52-34)55-33-15-28(42)37(21(3)51-33)54-35-16-31(47-6)36(44)20(2)50-35/h8,12-13,20-22,25-26,28-38,42-44H,9-11,14-18H2,1-7H3,(H,45,46)
InChI Key VOCRVCNURZGNQH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O15
Molecular Weight 780.90 g/mol
Exact Mass 780.39322120 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-hydroxy-6-[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-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7998 79.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.8392 83.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7782 77.82%
BSEP inhibitior + 0.9292 92.92%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.7373 73.73%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate + 0.6028 60.28%
CYP2D6 substrate - 0.8823 88.23%
CYP3A4 inhibition - 0.5418 54.18%
CYP2C9 inhibition - 0.8319 83.19%
CYP2C19 inhibition - 0.8779 87.79%
CYP2D6 inhibition - 0.9207 92.07%
CYP1A2 inhibition - 0.6354 63.54%
CYP2C8 inhibition + 0.6555 65.55%
CYP inhibitory promiscuity - 0.8522 85.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4617 46.17%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.5387 53.87%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3632 36.32%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5887 58.87%
skin sensitisation - 0.8816 88.16%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7750 77.50%
Acute Oral Toxicity (c) I 0.6138 61.38%
Estrogen receptor binding + 0.8451 84.51%
Androgen receptor binding + 0.7020 70.20%
Thyroid receptor binding - 0.5377 53.77%
Glucocorticoid receptor binding + 0.7916 79.16%
Aromatase binding + 0.6847 68.47%
PPAR gamma + 0.7569 75.69%
Honey bee toxicity - 0.6782 67.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.68% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.70% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 87.86% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.41% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.29% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.54% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.12% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.68% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.32% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.39% 85.14%
CHEMBL4208 P20618 Proteasome component C5 82.26% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.15% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.89% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.25% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.92% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.17% 92.50%

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 atratum

Cross-Links

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PubChem 72784212
LOTUS LTS0272345
wikiData Q105290105