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[4',18,19-Trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

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 9f030190-ac0f-4548-956d-b1a3d0c93ad1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
SMILES (Canonical) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C
SMILES (Isomeric) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C
InChI InChI=1S/C40H58O13/c1-19-18-49-40(14-25(19)42)20(2)31-26(53-40)13-24-22-12-30(43)39(48)16-28(50-35(47)21-8-6-5-7-9-21)27(15-38(39,4)23(22)10-11-37(24,31)3)51-36-34(46)33(45)32(44)29(17-41)52-36/h5-9,19-20,22-34,36,41-46,48H,10-18H2,1-4H3
InChI Key XTOZPKWZVHYPTR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O13
Molecular Weight 746.90 g/mol
Exact Mass 746.38774190 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.51
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4',18,19-Trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6588 65.88%
Caco-2 - 0.8843 88.43%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7234 72.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8507 85.07%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7022 70.22%
P-glycoprotein inhibitior + 0.7022 70.22%
P-glycoprotein substrate + 0.5716 57.16%
CYP3A4 substrate + 0.7537 75.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.8507 85.07%
CYP2C9 inhibition - 0.9158 91.58%
CYP2C19 inhibition - 0.8917 89.17%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition + 0.8212 82.12%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6239 62.39%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.7078 70.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8240 82.40%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6783 67.83%
skin sensitisation - 0.9398 93.98%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8595 85.95%
Acute Oral Toxicity (c) I 0.6799 67.99%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding - 0.5124 51.24%
Glucocorticoid receptor binding + 0.6611 66.11%
Aromatase binding + 0.6321 63.21%
PPAR gamma + 0.7392 73.92%
Honey bee toxicity - 0.6401 64.01%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9174 91.74%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.25% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.64% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.18% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.97% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.66% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.55% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.71% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.06% 100.00%
CHEMBL5028 O14672 ADAM10 90.76% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.59% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.78% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.58% 96.21%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.27% 94.97%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.25% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.58% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.19% 83.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.33% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.98% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.80% 92.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.13% 94.62%

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.
Allium karataviense

Cross-Links

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PubChem 85184578
LOTUS LTS0171812
wikiData Q104998420