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2-[4-Hydroxy-3-[12-hydroxy-4,8,12-trimethyl-11-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]cyclohexylidene]propanal

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 6db33042-cd8c-4696-a902-c03b0e6f8dd6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2-[4-hydroxy-3-[12-hydroxy-4,8,12-trimethyl-11-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]cyclohexylidene]propanal
SMILES (Canonical) CC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)C)C)OC4C(C(C(C(O4)CO)O)O)O)CCC(=O)C(C)(C)O
SMILES (Isomeric) CC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)C)C)OC4C(C(C(C(O4)CO)O)O)O)CCC(=O)C(C)(C)O
InChI InChI=1S/C48H80O21/c1-24(13-15-33(52)46(4,5)62)12-14-29(66-45-42(61)38(57)35(54)31(22-51)68-45)25(2)10-8-17-47(6)28(27(26(3)20-49)16-18-48(47,7)63)11-9-19-64-43-40(59)39(58)36(55)32(69-43)23-65-44-41(60)37(56)34(53)30(21-50)67-44/h10,12,20,28-32,34-45,50-51,53-63H,8-9,11,13-19,21-23H2,1-7H3
InChI Key OYGLQWCXIATPGC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O21
Molecular Weight 993.10 g/mol
Exact Mass 992.51920956 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.54
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-3-[12-hydroxy-4,8,12-trimethyl-11-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]cyclohexylidene]propanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5172 51.72%
Caco-2 - 0.8727 87.27%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8862 88.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8376 83.76%
OATP1B3 inhibitior - 0.2621 26.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior + 0.9696 96.96%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate + 0.6229 62.29%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8873 88.73%
CYP3A4 inhibition - 0.8618 86.18%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8957 89.57%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.9145 91.45%
CYP2C8 inhibition + 0.7333 73.33%
CYP inhibitory promiscuity - 0.9755 97.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6769 67.69%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.6637 66.37%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8041 80.41%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8796 87.96%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7928 79.28%
Acute Oral Toxicity (c) III 0.7188 71.88%
Estrogen receptor binding + 0.8222 82.22%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.7749 77.49%
Aromatase binding + 0.6015 60.15%
PPAR gamma + 0.8110 81.10%
Honey bee toxicity - 0.6575 65.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9459 94.59%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.94% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.74% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.40% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.80% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.09% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.55% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.71% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.04% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.35% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.27% 93.18%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.19% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.10% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.80% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.63% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.64% 95.56%
CHEMBL233 P35372 Mu opioid receptor 84.13% 97.93%
CHEMBL5255 O00206 Toll-like receptor 4 83.27% 92.50%
CHEMBL1977 P11473 Vitamin D receptor 82.80% 99.43%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.72% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 82.54% 94.73%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.69% 100.00%
CHEMBL5028 O14672 ADAM10 80.55% 97.50%

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.
Iris spuria

Cross-Links

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PubChem 73157143
LOTUS LTS0195652
wikiData Q105203185