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10-[3,5-Dihydroxy-6-methoxycarbonyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 a29e7b82-8e78-43c9-b990-4812bbe59c8e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3,5-dihydroxy-6-methoxycarbonyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C43H68O15/c1-38(2)13-15-43(37(52)53)16-14-41(6)20(21(43)17-38)9-10-25-40(5)18-22(45)33(39(3,4)24(40)11-12-42(25,41)7)58-36-30(50)31(29(49)32(57-36)34(51)54-8)56-35-28(48)27(47)26(46)23(19-44)55-35/h9,21-33,35-36,44-50H,10-19H2,1-8H3,(H,52,53)
InChI Key QTZSBXFKSQOTMV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O15
Molecular Weight 825.00 g/mol
Exact Mass 824.45582146 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.03
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3,5-Dihydroxy-6-methoxycarbonyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8228 82.28%
Caco-2 - 0.8883 88.83%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8470 84.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7712 77.12%
OATP1B3 inhibitior - 0.2838 28.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7066 70.66%
P-glycoprotein inhibitior + 0.7634 76.34%
P-glycoprotein substrate - 0.6348 63.48%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.7502 75.02%
CYP2C9 inhibition - 0.8448 84.48%
CYP2C19 inhibition - 0.9107 91.07%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.6871 68.71%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6077 60.77%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.5778 57.78%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3706 37.06%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.8092 80.92%
skin sensitisation - 0.9004 90.04%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5608 56.08%
Acute Oral Toxicity (c) III 0.7200 72.00%
Estrogen receptor binding + 0.7781 77.81%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding - 0.6431 64.31%
Glucocorticoid receptor binding + 0.7240 72.40%
Aromatase binding + 0.6714 67.14%
PPAR gamma + 0.7683 76.83%
Honey bee toxicity - 0.7044 70.44%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9388 93.88%

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 99.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.18% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.19% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.60% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.87% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.77% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.23% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.17% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.05% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.03% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.97% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 82.65% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.53% 95.83%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.08% 93.00%
CHEMBL5028 O14672 ADAM10 80.38% 97.50%

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.
Caryocar glabrum

Cross-Links

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PubChem 75071979
LOTUS LTS0189573
wikiData Q105228011