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Assamsaponin B

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 a8ca6987-a7e0-4053-9aeb-77687f72036f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8,9-diacetyloxy-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
SMILES (Isomeric) C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
InChI InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,23,29-49,52-55,62,64,67-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11-
InChI Key XXBBBGNRVPIJLB-GATIEOLUSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C61H92O28
Molecular Weight 1273.40 g/mol
Exact Mass 1272.57751227 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 27
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Assamsaponin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7657 76.57%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.6204 62.04%
CYP3A4 substrate + 0.7477 74.77%
CYP2C9 substrate - 0.7991 79.91%
CYP2D6 substrate - 0.8930 89.30%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.8001 80.01%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7587 75.87%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.4560 45.60%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.6434 64.34%
Androgen receptor binding + 0.7601 76.01%
Thyroid receptor binding + 0.6871 68.71%
Glucocorticoid receptor binding + 0.8034 80.34%
Aromatase binding + 0.6767 67.67%
PPAR gamma + 0.8214 82.14%
Honey bee toxicity - 0.6302 63.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9585 95.85%

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 98.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.80% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.26% 90.17%
CHEMBL2581 P07339 Cathepsin D 89.92% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.93% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.10% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.78% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.63% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.51% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.39% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.09% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.87% 90.00%
CHEMBL5028 O14672 ADAM10 84.81% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.72% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.36% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.31% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.97% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.91% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.83% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.17% 97.14%

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.
Camellia sinensis

Cross-Links

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PubChem 131751747
LOTUS LTS0060008
wikiData Q105343925