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[(2R,3R,4S,5R,6R)-2-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(methylamino)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 4e97646d-5084-4909-8856-4538fb638193
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3R,4S,5R,6R)-2-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(methylamino)benzoate
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC6C(C(C(C(O6)CO)O)OC(=O)C7=CC=CC=C7NC)O)CO)O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)C7=CC=CC=C7NC)O)(C)C)CO)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C61H95NO24/c1-56(2)19-29-28-13-14-36-58(5)17-16-38(84-54-48(75)45(72)42(69)34(83-54)25-80-53-47(74)44(71)41(68)33(82-53)24-79-52-46(73)40(67)31(65)23-78-52)57(3,4)35(58)15-18-59(36,6)60(28,7)20-37(66)61(29,26-64)21-39(56)85-55-49(76)50(43(70)32(22-63)81-55)86-51(77)27-11-9-10-12-30(27)62-8/h9-13,29,31-50,52-55,62-76H,14-26H2,1-8H3/t29-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,52-,53+,54-,55-,58-,59+,60+,61+/m0/s1
InChI Key STSQRDIHBPGFTK-JLJUHXNQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H95NO24
Molecular Weight 1226.40 g/mol
Exact Mass 1225.62440290 g/mol
Topological Polar Surface Area (TPSA) 395.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -1.07
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-2-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(methylamino)benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6908 69.08%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5786 57.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7730 77.30%
OATP1B3 inhibitior + 0.8706 87.06%
MATE1 inhibitior - 0.8012 80.12%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9478 94.78%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.6269 62.69%
CYP3A4 substrate + 0.7490 74.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8505 85.05%
CYP3A4 inhibition - 0.9121 91.21%
CYP2C9 inhibition - 0.8386 83.86%
CYP2C19 inhibition - 0.8188 81.88%
CYP2D6 inhibition - 0.9039 90.39%
CYP1A2 inhibition - 0.7438 74.38%
CYP2C8 inhibition + 0.8307 83.07%
CYP inhibitory promiscuity - 0.8871 88.71%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5849 58.49%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7376 73.76%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7818 78.18%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.7976 79.76%
skin sensitisation - 0.8516 85.16%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8015 80.15%
Acute Oral Toxicity (c) III 0.6782 67.82%
Estrogen receptor binding + 0.7119 71.19%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding + 0.6428 64.28%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.6744 67.44%
PPAR gamma + 0.8230 82.30%
Honey bee toxicity - 0.6333 63.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9590 95.90%

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 99.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.78% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.26% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.71% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.27% 97.09%
CHEMBL5028 O14672 ADAM10 90.69% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.47% 82.69%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.38% 92.67%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.21% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.57% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.39% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.10% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.68% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.97% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.81% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.69% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.56% 83.57%
CHEMBL3401 O75469 Pregnane X receptor 83.55% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.58% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.02% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.94% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.89% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.69% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.34% 100.00%

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.
Jasminanthes mucronata

Cross-Links

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PubChem 102062660
LOTUS LTS0211025
wikiData Q105260608