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7-[3,7,11-Trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydodeca-2,6-dienoxy]chromen-2-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 699ea87b-61df-487d-b6a1-aa49bae6927a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 7-[3,7,11-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydodeca-2,6-dienoxy]chromen-2-one
SMILES (Canonical) CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)CCC(C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
SMILES (Isomeric) CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)CCC(C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O
InChI InChI=1S/C42H62O20/c1-20(6-5-7-21(2)14-15-55-23-11-9-22-10-13-29(45)57-24(22)16-23)8-12-28(42(3,4)62-41-38(54)34(50)31(47)26(18-44)59-41)61-40-37(53)35(51)32(48)27(60-40)19-56-39-36(52)33(49)30(46)25(17-43)58-39/h6,9-11,13-14,16,25-28,30-41,43-44,46-54H,5,7-8,12,15,17-19H2,1-4H3
InChI Key ISTYTNPHELVUES-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O20
Molecular Weight 886.90 g/mol
Exact Mass 886.38344436 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[3,7,11-Trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydodeca-2,6-dienoxy]chromen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7718 77.18%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8381 83.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior - 0.3260 32.60%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.8958 89.58%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.5141 51.41%
CYP3A4 substrate + 0.6881 68.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8479 84.79%
CYP3A4 inhibition - 0.9180 91.80%
CYP2C9 inhibition - 0.7973 79.73%
CYP2C19 inhibition - 0.7401 74.01%
CYP2D6 inhibition - 0.9165 91.65%
CYP1A2 inhibition - 0.6873 68.73%
CYP2C8 inhibition + 0.5685 56.85%
CYP inhibitory promiscuity - 0.8815 88.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6556 65.56%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.7350 73.50%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7533 75.33%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6802 68.02%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.6771 67.71%
Acute Oral Toxicity (c) III 0.6191 61.91%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding + 0.7202 72.02%
Thyroid receptor binding + 0.5419 54.19%
Glucocorticoid receptor binding + 0.7216 72.16%
Aromatase binding + 0.6014 60.14%
PPAR gamma + 0.7760 77.60%
Honey bee toxicity - 0.6951 69.51%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9934 99.34%

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 99.38% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 98.05% 94.73%
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.79% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 93.73% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.02% 94.00%
CHEMBL2039 P27338 Monoamine oxidase B 92.70% 92.51%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.88% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.22% 97.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.08% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.94% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.34% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.25% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.18% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.21% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 81.73% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.34% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.16% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.01% 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.
Ferula persica

Cross-Links

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PubChem 162877882
LOTUS LTS0128461
wikiData Q105119817