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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-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 2c235b5f-f236-4770-adc3-ba23b4e6774a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C36H56O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,21-29,37,39-42,44H,9-17H2,1-7H3
InChI Key VPFWQOBPXAGHDW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O10
Molecular Weight 648.80 g/mol
Exact Mass 648.38734798 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-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 + 0.8287 82.87%
Caco-2 - 0.8314 83.14%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8922 89.22%
OATP2B1 inhibitior - 0.7231 72.31%
OATP1B1 inhibitior + 0.8128 81.28%
OATP1B3 inhibitior - 0.4453 44.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6224 62.24%
BSEP inhibitior + 0.5606 56.06%
P-glycoprotein inhibitior + 0.7185 71.85%
P-glycoprotein substrate - 0.6902 69.02%
CYP3A4 substrate + 0.7082 70.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8728 87.28%
CYP3A4 inhibition - 0.7980 79.80%
CYP2C9 inhibition - 0.8004 80.04%
CYP2C19 inhibition - 0.8872 88.72%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.7486 74.86%
CYP2C8 inhibition + 0.5615 56.15%
CYP inhibitory promiscuity - 0.9181 91.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7059 70.59%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9220 92.20%
Skin irritation - 0.5845 58.45%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3696 36.96%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6977 69.77%
Acute Oral Toxicity (c) III 0.7818 78.18%
Estrogen receptor binding + 0.6261 62.61%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding - 0.5482 54.82%
Glucocorticoid receptor binding + 0.6849 68.49%
Aromatase binding + 0.6496 64.96%
PPAR gamma + 0.6528 65.28%
Honey bee toxicity - 0.7525 75.25%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9814 98.14%

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 97.70% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.89% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.83% 96.77%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.45% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL4072 P07858 Cathepsin B 90.10% 93.67%
CHEMBL5255 O00206 Toll-like receptor 4 86.74% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.97% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.77% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.57% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.20% 91.07%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.05% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.04% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.99% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.03% 95.93%

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.
Capsicum annuum
Sanguisorba alpina

Cross-Links

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PubChem 162853565
LOTUS LTS0236982
wikiData Q105021478