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Methyl 6-[(1,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylate

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 0754b119-b325-459c-ad3e-9a8d5d9a283d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[(1,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC(C4(C(C3(C)C)CCC5(C4C=CC6=C7CC(CC(C7(CCC65C)C)O)(C)C)C)C)O)C(=O)OC)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC(C4(C(C3(C)C)CCC5(C4C=CC6=C7CC(CC(C7(CCC65C)C)O)(C)C)C)C)O)C(=O)OC)O)O)O)O)O
InChI InChI=1S/C43H68O13/c1-20-28(46)29(47)32(50)36(53-20)56-34-31(49)30(48)33(35(51)52-10)55-37(34)54-27-17-25(44)43(9)23(39(27,4)5)13-14-42(8)24(43)12-11-21-22-18-38(2,3)19-26(45)40(22,6)15-16-41(21,42)7/h11-12,20,23-34,36-37,44-50H,13-19H2,1-10H3
InChI Key IIYBOMRFIJWDMF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O13
Molecular Weight 793.00 g/mol
Exact Mass 792.46599222 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.89
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 Methyl 6-[(1,9-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9094 90.94%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7652 76.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.8309 83.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6571 65.71%
BSEP inhibitior + 0.6512 65.12%
P-glycoprotein inhibitior + 0.7635 76.35%
P-glycoprotein substrate + 0.6101 61.01%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.8771 87.71%
CYP2C19 inhibition - 0.8877 88.77%
CYP2D6 inhibition - 0.9318 93.18%
CYP1A2 inhibition - 0.8778 87.78%
CYP2C8 inhibition + 0.7298 72.98%
CYP inhibitory promiscuity - 0.9648 96.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5974 59.74%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5505 55.05%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3899 38.99%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7249 72.49%
skin sensitisation - 0.8171 81.71%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5937 59.37%
Acute Oral Toxicity (c) III 0.4088 40.88%
Estrogen receptor binding + 0.7590 75.90%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding - 0.5665 56.65%
Glucocorticoid receptor binding + 0.6876 68.76%
Aromatase binding + 0.6755 67.55%
PPAR gamma + 0.7550 75.50%
Honey bee toxicity - 0.6282 62.82%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9549 95.49%

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 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.63% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.54% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.70% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.96% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.12% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.64% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.99% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.67% 94.33%
CHEMBL4208 P20618 Proteasome component C5 85.77% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.00% 94.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.33% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.26% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.94% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.73% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.51% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.17% 91.24%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.69% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.16% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.02% 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.
Taverniera aegyptiaca

Cross-Links

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PubChem 163031168
LOTUS LTS0024408
wikiData Q105113820