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10-[3-[4-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 4bc420b1-7efc-4d3d-aae2-97be881bb4ce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[4-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)O)O)O
InChI InChI=1S/C57H92O25/c1-24-34(63)44(81-48-39(68)37(66)43(30(19-58)77-48)80-47-40(69)42(29(62)22-74-47)79-46-38(67)35(64)27(60)20-73-46)41(70)49(76-24)82-45-36(65)28(61)21-75-50(45)78-33-11-12-53(4)31(54(33,5)23-59)10-13-56(7)32(53)9-8-25-26-18-52(2,3)14-16-57(26,51(71)72)17-15-55(25,56)6/h8,24,26-50,58-70H,9-23H2,1-7H3,(H,71,72)
InChI Key ILXRLJLIYVJLBT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H92O25
Molecular Weight 1177.30 g/mol
Exact Mass 1176.59276842 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.73
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 + 0.7891 78.91%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9410 94.10%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate - 0.5203 52.03%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7239 72.39%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7770 77.70%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8400 84.00%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding + 0.5816 58.16%
Glucocorticoid receptor binding + 0.7605 76.05%
Aromatase binding + 0.6613 66.13%
PPAR gamma + 0.8192 81.92%
Honey bee toxicity - 0.7002 70.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.9411 94.11%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.16% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.40% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.73% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.13% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.55% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.03% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.52% 91.07%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.51% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.57% 96.77%
CHEMBL2581 P07339 Cathepsin D 81.48% 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.
Blighia welwitschii

Cross-Links

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PubChem 162883423
LOTUS LTS0200389
wikiData Q105115536