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10-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 d866d988-2afb-4d6e-8546-8704396ea334
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)CC=C7C3(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)O)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)CC=C7C3(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)O)C)C)C
InChI InChI=1S/C49H78O20/c1-44(2)27-10-13-48(6)28(9-8-22-23-18-45(3,43(62)63-7)14-16-49(23,42(60)61)17-15-47(22,48)5)46(27,4)12-11-29(44)67-40-35(58)37(31(54)25(20-51)65-40)69-41-36(59)38(32(55)26(21-52)66-41)68-39-34(57)33(56)30(53)24(19-50)64-39/h8,23-41,50-59H,9-21H2,1-7H3,(H,60,61)
InChI Key PHFQEOSCHZIYIG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O20
Molecular Weight 987.10 g/mol
Exact Mass 986.50864487 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.14
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.7095 70.95%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3446 34.46%
OATP1B3 inhibitior - 0.3603 36.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8448 84.48%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate - 0.7884 78.84%
CYP3A4 substrate + 0.7150 71.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.6952 69.52%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.6660 66.60%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8370 83.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7521 75.21%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8881 88.81%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.4663 46.63%
Acute Oral Toxicity (c) III 0.7305 73.05%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.7377 73.77%
Thyroid receptor binding - 0.5086 50.86%
Glucocorticoid receptor binding + 0.7115 71.15%
Aromatase binding + 0.6200 62.00%
PPAR gamma + 0.7864 78.64%
Honey bee toxicity - 0.7247 72.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9479 94.79%

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 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.22% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.59% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.37% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.94% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.31% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.22% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.80% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.08% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.92% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.77% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.45% 95.17%
CHEMBL5028 O14672 ADAM10 82.57% 97.50%
CHEMBL2581 P07339 Cathepsin D 82.52% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.15% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.80% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.63% 95.50%

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.
Phytolacca icosandra

Cross-Links

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PubChem 162894338
LOTUS LTS0244394
wikiData Q105208926