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2-methyl-6-[(1S,2S,4S,6R,8R,9S,12R,13R)-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

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 1afb0595-2be6-423e-a531-db544750c1ca
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-methyl-6-[(1S,2S,4S,6R,8R,9S,12R,13R)-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CC[C@@]2(C([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@@H]5[C@H]4CC=C6[C@@]5(C(CC(C6)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17?,18?,19?,20?,22?,23-,24-,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1
InChI Key RMIQIULKBBCLIL-MFYCAQDYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O12
Molecular Weight 722.90 g/mol
Exact Mass 722.42412741 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-methyl-6-[(1S,2S,4S,6R,8R,9S,12R,13R)-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8944 89.44%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7423 74.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9030 90.30%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4714 47.14%
P-glycoprotein inhibitior + 0.7097 70.97%
P-glycoprotein substrate - 0.5081 50.81%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.9211 92.11%
CYP2C19 inhibition - 0.9391 93.91%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.8120 81.20%
CYP2C8 inhibition + 0.7369 73.69%
CYP inhibitory promiscuity - 0.8820 88.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4941 49.41%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.5500 55.00%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7733 77.33%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6096 60.96%
Acute Oral Toxicity (c) III 0.4546 45.46%
Estrogen receptor binding + 0.7249 72.49%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding - 0.6169 61.69%
Glucocorticoid receptor binding + 0.5498 54.98%
Aromatase binding + 0.6739 67.39%
PPAR gamma + 0.6610 66.10%
Honey bee toxicity - 0.5817 58.17%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9657 96.57%

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 97.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.89% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.98% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.34% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.43% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.58% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 88.55% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.69% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.75% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.66% 86.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.42% 98.99%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.64% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.21% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.87% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.59% 94.08%

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.
Liriope spicata

Cross-Links

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PubChem 137705041
LOTUS LTS0004817
wikiData Q105240794