2-[2-[[3,10-Dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID f6b19a5f-ac71-411b-9fdf-8daf1f874cc3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[[3,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)(C)CO)O)C)C
InChI InChI=1S/C41H68O13/c1-36(2)16-21-20-8-9-25-38(4)12-11-26(45)39(5,19-43)24(38)10-13-41(25,7)40(20,6)15-14-37(21,3)33(32(36)50)54-34-30(49)31(22(44)18-51-34)53-35-29(48)28(47)27(46)23(17-42)52-35/h8,21-35,42-50H,9-19H2,1-7H3
InChI Key QFLRMMVPMLLFFR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O13
Molecular Weight 769.00 g/mol
Exact Mass 768.46599222 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[3,10-Dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8514 85.14%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5988 59.88%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate - 0.5949 59.49%
CYP3A4 substrate + 0.7200 72.00%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6935 69.35%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7487 74.87%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6564 65.64%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7067 70.67%
Androgen receptor binding + 0.7352 73.52%
Thyroid receptor binding - 0.6031 60.31%
Glucocorticoid receptor binding + 0.5830 58.30%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.7101 71.01%
Honey bee toxicity - 0.7106 71.06%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.9174 91.74%

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 96.97% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.76% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.93% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.05% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.06% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.61% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.25% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 86.88% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.56% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.21% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 80.23% 98.95%

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.
Impatiens siculifera

Cross-Links

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PubChem 73813176
LOTUS LTS0026714
wikiData Q105219644