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10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-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 506f233f-a2ab-4278-9d92-746d168d0730
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILES (Canonical) CC1(CC2C3=CCC4C(C3(CC(C25CC1OC5=O)O)C)(CCC6C4(CC(C(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C(C3(CC(C25CC1OC5=O)O)C)(CCC6C4(CC(C(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C
InChI InChI=1S/C42H66O16/c1-37(2)11-19-18-7-8-24-38(3)12-20(46)33(58-35-32(30(51)28(49)22(16-44)55-35)57-34-31(52)29(50)27(48)21(15-43)54-34)39(4,17-45)23(38)9-10-40(24,5)41(18,6)13-25(47)42(19)14-26(37)56-36(42)53/h7,19-35,43-52H,8-17H2,1-6H3
InChI Key CCTBIOAPVCAICB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O16
Molecular Weight 827.00 g/mol
Exact Mass 826.43508601 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8586 85.86%
Caco-2 - 0.8912 89.12%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8478 84.78%
OATP1B3 inhibitior + 0.8221 82.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5255 52.55%
P-glycoprotein inhibitior + 0.7529 75.29%
P-glycoprotein substrate - 0.5663 56.63%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.9171 91.71%
CYP2C9 inhibition - 0.7991 79.91%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.6425 64.25%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5456 54.56%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.5495 54.95%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6524 65.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6935 69.35%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7227 72.27%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.7684 76.84%
Acute Oral Toxicity (c) III 0.6073 60.73%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding + 0.7552 75.52%
Thyroid receptor binding - 0.6216 62.16%
Glucocorticoid receptor binding + 0.6371 63.71%
Aromatase binding + 0.6422 64.22%
PPAR gamma + 0.7528 75.28%
Honey bee toxicity - 0.6987 69.87%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9614 96.14%

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 97.00% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.24% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.38% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.09% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.05% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.76% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.22% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.37% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.21% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.95% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.90% 96.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.49% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.44% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 81.63% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 81.18% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.82% 91.07%

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.
Gymnocladus chinensis

Cross-Links

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PubChem 163001386
LOTUS LTS0101549
wikiData Q104953820