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[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 75c1cb1f-e4d7-42bf-96b6-8c4e5ffe30de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(O3)CO)O)O)C)OC4C(C(C(OC4OC(=O)C56CCC7(C(=CCC8C7(CCC9C8(CCC(C9(C)C)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C5CC(C(C6)OC(=O)C(=CCCC(C)(C=C)OC1C(C(C(C(O1)C)O)O)O)CO)(C)C)C)CO)O)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)C)O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(CC[C@@H](C9(C)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]5CC([C@H](C6)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)/CO)(C)C)C)CO)O)O)O)O)O)O
InChI InChI=1S/C92H148O46/c1-14-88(10,138-81-68(116)59(107)51(99)35(3)123-81)21-15-16-38(28-93)75(118)130-49-27-92(85(119)137-84-74(62(110)55(103)43(30-95)128-84)136-80-69(117)71(133-77-66(114)58(106)50(98)34(2)122-77)70(37(5)125-80)132-78-65(113)56(104)44(31-96)127-78)25-24-90(12)39(40(92)26-86(49,6)7)17-18-47-89(11)22-20-48(87(8,9)46(89)19-23-91(47,90)13)131-83-73(135-79-67(115)60(108)54(102)42(29-94)126-79)63(111)57(105)45(129-83)33-121-82-72(61(109)52(100)36(4)124-82)134-76-64(112)53(101)41(97)32-120-76/h14,16-17,34-37,40-74,76-84,93-117H,1,15,18-33H2,2-13H3/b38-16+/t34-,35-,36-,37+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,76+,77+,78+,79+,80+,81+,82-,83+,84+,88-,89+,90-,91-,92-/m1/s1
InChI Key NHHDUOJRHDRYOE-UPVZCTBQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C92H148O46
Molecular Weight 1990.10 g/mol
Exact Mass 1988.9241772 g/mol
Topological Polar Surface Area (TPSA) 715.00 Ų
XlogP -5.30
Atomic LogP (AlogP) -7.37
H-Bond Acceptor 46
H-Bond Donor 25
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8249 82.49%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7739 77.39%
OATP1B3 inhibitior + 0.8176 81.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9528 95.28%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.7240 72.40%
CYP3A4 substrate + 0.7585 75.85%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.7537 75.37%
CYP2C9 inhibition - 0.8161 81.61%
CYP2C19 inhibition - 0.9031 90.31%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9015 90.15%
CYP2C8 inhibition + 0.8381 83.81%
CYP inhibitory promiscuity - 0.9487 94.87%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5007 50.07%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8958 89.58%
Skin irritation + 0.5192 51.92%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7559 75.59%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8675 86.75%
Acute Oral Toxicity (c) III 0.6807 68.07%
Estrogen receptor binding + 0.5432 54.32%
Androgen receptor binding + 0.7640 76.40%
Thyroid receptor binding + 0.7653 76.53%
Glucocorticoid receptor binding + 0.8249 82.49%
Aromatase binding + 0.7594 75.94%
PPAR gamma + 0.8027 80.27%
Honey bee toxicity - 0.5966 59.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9841 98.41%

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 99.42% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.96% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.23% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.15% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.94% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.86% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.04% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.81% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.81% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.56% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.19% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.92% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.49% 95.50%
CHEMBL233 P35372 Mu opioid receptor 85.89% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.29% 99.17%
CHEMBL5028 O14672 ADAM10 85.19% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.13% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.05% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 83.68% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.07% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.81% 94.73%
CHEMBL4581 P52732 Kinesin-like protein 1 81.98% 93.18%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.63% 96.77%

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.
Archidendron lucidum

Cross-Links

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PubChem 163105195
LOTUS LTS0003187
wikiData Q105179378