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(3,4,5-Trihydroxy-6-methyloxan-2-yl) 5,8,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 150c9c16-20bc-4916-8f24-4ccb131ebc08
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3,4,5-trihydroxy-6-methyloxan-2-yl) 5,8,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CC(C(C(C6C(CC5(C4(CC3O)C)C)O)(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)(C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CC(C(C(C6C(CC5(C4(CC3O)C)C)O)(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)(C)C)O)O)O
InChI InChI=1S/C42H68O15/c1-18-26(47)28(49)30(51)34(54-18)57-36(53)42-12-11-37(2,3)13-20(42)19-9-10-24-39(6)14-22(45)33(56-35-31(52)29(50)27(48)23(17-43)55-35)38(4,5)32(39)21(44)15-41(24,8)40(19,7)16-25(42)46/h9,18,20-35,43-52H,10-17H2,1-8H3
InChI Key LZIMOIPXNDCZGQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O15
Molecular Weight 813.00 g/mol
Exact Mass 812.45582146 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.26
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4,5-Trihydroxy-6-methyloxan-2-yl) 5,8,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 + 0.8519 85.19%
Caco-2 - 0.8817 88.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8632 86.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7676 76.76%
OATP1B3 inhibitior - 0.5253 52.53%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.5647 56.47%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate - 0.5421 54.21%
CYP3A4 substrate + 0.6970 69.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8812 88.12%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.9177 91.77%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.8706 87.06%
CYP2C8 inhibition + 0.5987 59.87%
CYP inhibitory promiscuity - 0.9515 95.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.5441 54.41%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6642 66.42%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.8282 82.82%
Acute Oral Toxicity (c) III 0.7787 77.87%
Estrogen receptor binding + 0.7283 72.83%
Androgen receptor binding + 0.7275 72.75%
Thyroid receptor binding - 0.5732 57.32%
Glucocorticoid receptor binding + 0.6417 64.17%
Aromatase binding + 0.6196 61.96%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.7087 70.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6105 61.05%
Fish aquatic toxicity + 0.9532 95.32%

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 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.30% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.79% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.28% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.84% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.10% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.18% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.92% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.77% 96.77%
CHEMBL2581 P07339 Cathepsin D 86.00% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.23% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.93% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.16% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.14% 91.07%

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.
Mussaenda macrophylla

Cross-Links

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PubChem 73820865
LOTUS LTS0183299
wikiData Q105159901