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5-[11-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-(4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl)cyclohex-2-en-1-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 c62aa7d4-4726-4a08-9f78-15367652d0dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 5-[11-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-(4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl)cyclohex-2-en-1-one
SMILES (Canonical) CC1C(C(C=C(C1=O)CC=CC(C(C(C(C=CC(C)C)OC)O)O)O)O)C(C)C=CC=C(C)C(CC=C(C)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C=C(C1=O)CC=CC(C(C(C(C=CC(C)C)OC)O)O)O)O)C(C)C=CC=C(C)C(CC=C(C)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
InChI InChI=1S/C57H92O28/c1-24(2)14-17-33(77-7)41(66)40(65)31(62)13-9-12-29-18-32(63)38(28(6)39(29)64)27(5)11-8-10-26(4)30(61)16-15-25(3)22-78-55-50(75)53(45(70)37(83-55)23-79-54-48(73)46(71)42(67)34(19-58)80-54)85-57-51(76)52(44(69)36(21-60)82-57)84-56-49(74)47(72)43(68)35(20-59)81-56/h8-11,13-15,17-18,24,27-28,30-38,40-63,65-76H,12,16,19-23H2,1-7H3
InChI Key KXUPLWPZGIDPMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H92O28
Molecular Weight 1225.30 g/mol
Exact Mass 1224.57751227 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -5.51
H-Bond Acceptor 28
H-Bond Donor 18
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[11-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-(4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl)cyclohex-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5621 56.21%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7738 77.38%
OATP2B1 inhibitior - 0.8662 86.62%
OATP1B1 inhibitior + 0.8130 81.30%
OATP1B3 inhibitior + 0.9077 90.77%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9780 97.80%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.6921 69.21%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.8944 89.44%
CYP2C9 inhibition - 0.8775 87.75%
CYP2C19 inhibition - 0.8411 84.11%
CYP2D6 inhibition - 0.8960 89.60%
CYP1A2 inhibition - 0.9014 90.14%
CYP2C8 inhibition + 0.7066 70.66%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6858 68.58%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7878 78.78%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8103 81.03%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6571 65.71%
skin sensitisation - 0.8577 85.77%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6090 60.90%
Acute Oral Toxicity (c) III 0.6976 69.76%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.6812 68.12%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.7958 79.58%
Aromatase binding + 0.6089 60.89%
PPAR gamma + 0.8196 81.96%
Honey bee toxicity - 0.6355 63.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5952 59.52%
Fish aquatic toxicity + 0.8309 83.09%

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 99.22% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.03% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.47% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.69% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.59% 86.33%
CHEMBL5957 P21589 5'-nucleotidase 86.52% 97.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.21% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.25% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.85% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.16% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 80.02% 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.
Woodwardia virginica

Cross-Links

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PubChem 162944033
LOTUS LTS0220570
wikiData Q105147535